![C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 Cl, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 641,75 | - |
| Kogepunkt (forudsagt) | 768,7±60,0 °C | Tryk: 760 Torr |
| Tæthed (forudsagt) | 1,237±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr |
| pKa (forudsagt) | 14,50±0,40 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomere SMIL C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46- 2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37) 36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
InChI nøgle
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Andre navne for dette stof
1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S-trans)-(ZCI);9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidincarboxylat (ACI)
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Massefylde |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 7,70 x 105 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 8,29 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 3;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 8,289±0,729 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 4,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 7,3 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 641,75 | ||
| pKa | 14,50±0,40 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -3,24±0,60 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 7,42 x 10-25 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Massefylde
| Ejendom | Værdi | Tilstand | Kilde |
| Massefylde | 1,237±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
| Molar volumen | 518,4±3,0 cm3/mol | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 12 | (1) ACD | |
| H Acceptorer | 7 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 8 | (1) ACD | |
| logP | 8,289±0,729 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 641,75 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 77,5 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 768,7±60,0 °C | Tryk: 760 Torr | (1) ACD |
| Entalpi af fordampning | 117,42±3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 418,7±32,9 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
![C48H54N7O8P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)
![118 Re36H44N2O8Si Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/118-Re36H44N2O8Si-Uridine-300x300.jpg)
![C43H55N4O10P Uridin, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)-5-methyl-, 3' – [2-cyanoethyl N,N-bis(1- methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![C44H53FN7O8 Guanosin, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2' – fluor-N-(2-methyl-1-oxopropyl)-, 3' – [2-cyanoethyl N, N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H43N3O9 Cytidin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)