![C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidincarboxylsyre, 2-[[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 641,75 | - |
| Kogepunkt (forudsagt) | 768,7±60,0 °C | Tryk: 760 Torr |
| Densitet (forudsagt) | 1,237 ± 0,06 g/cm3 | Temperatur: 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 SMILES 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+/m
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)
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| 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 | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk 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 | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 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 10⁻² Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,237 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 518,4±3,0 cm3/mol | Temperatur: 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/Acceptor Sum | 8 | (1) ACD | |
| logP | 8,289±0,729 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 641,75 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært 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 |
| Fordampningens entalpi | 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)
Tilgængelige spektre
1H-NMR
13C NMR
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