![C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 601,69 | - |
| Kogepunkt (forudsagt) | 914,2 ± 65,0 °C | Tryk: 760 Torr |
| Densitet (forudsagt) | 1,276 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 10,63±0,46 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCCNC(=O)N)C(C)C
Isomere SMILES C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)[C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)127-78 32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20, 27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,3)
5,42)/t28-,29-/m0/s1
InChI-nøgle
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Andet navn for dette stof
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamid (ACI)
Tilgængelige spektre
1H-NMR
13C NMR
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 809 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 912 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 923 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 922 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 903 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 750 | 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 | 4040 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 4550 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 6; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 4620 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 4510 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 3740 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4.15 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4.19 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 4.11 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,206±0,767 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,7 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,0 x 10-4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,1 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 2,9 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,3 x 10-7 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,5 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10⁻⁶ mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 601,69 | ||
| pKa | 10,63±0,46 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 0,13±0,50 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 0 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 | 1,276 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 471,2±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 | 15 | (1) ACD | |
| H-acceptorer | 11 | (1) ACD | |
| H-donorer | 7 | (1) ACD | |
| H Donor/Acceptor Sum | 18 | (1) ACD | |
| logP | 4,206±0,767 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 601,69 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 172 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 | 914,2 ± 65,0 °C | Tryk: 760 Torr | (1) ACD |
| Fordampningens entalpi | 139,25 ± 3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 506,7±34,3 °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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