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C33h317o6 l-ornithinamide, n - [(9h-fluoren-9-ylmethosy) carbonyl] -l-valyl-n5- (aminocarbonyl) fenyl] - (9ci, aci)
| Kaai fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 601.69 | - |
| Siedend punt (foarsizze) | 914.2 ± 65,0 ° C | Parse: 760 Torr |
| Tichtheid (foarsizze) | 1.276 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr |
| PKA (foarsizze) | 10.63 ± 0.46 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes o = c (occ1c = 2c = cc = cc = cc = cc = cc = cc = cc4 = c (c = c4) co) cccnc (= o) n) c (c) c (c) c
Isomeryske glimket c (oc (n [c @ h] (c (n [n [nc1 = c = c = c = c = c = c) = = 4c (c = cc4) = CC = CC3
Inchi
Inchi = 1s / c33h31o6 / c1-20 (2) 29 (38-37 (43) 44-19-27-25-10-5-3-8-23 (25) 24-9-6-11-26 (24) 27) 31 (41) 37-28 (12-7-17-35- 32 (34) 42) 30 (40) 36-22-15-13-21 (18-39) 14-16-22 / H3-6,8-11,13-16,20,41-29,39, 7,391) (H, 36,41) (H, 37,41) (H, 38,43) (H, 38,43) (H3,34,3
5,42) / T28-, 29- / M0 / S1
Inchi-kaai
DALMAZHDNFCDRP-VMPREFPWSA-N
1 oare namme foar dizze substansje
N - [(9h-Fluoren-9-Ylmethosy) CarbonyL] -l-Valyl-N5- (Aminocarbonyl) -N- [4- (hydroxymhyl) Phenyl] -l-ornithinamide (ACI)
Spectra te krijen
1h nmr
13C NMR
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Densheid |
| Lipinski |
| Struktuer relatearre |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Bioconcentration Factor | 809 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 912 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 923 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 922 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 903 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 750 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 4040 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 4550 | pH 2; Temp: 25 ° C | (1) ACD |
| Koc | 4610 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 4620 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 4620 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 4620 | pH 6; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 4620 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 4610 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 4510 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 3740 | pH 10; Temp: 25 ° C | (1) ACD |
| Logd | 4.15 | pH 1; Temp: 25 ° C | (1) ACD |
| Logd | 4.20 | pH 2; Temp: 25 ° C | (1) ACD |
| Logd | 4.20 | pH 3; Temp: 25 ° C | (1) ACD |
| Logd | 4.20 | pH 4; Temp: 25 ° C | (1) ACD |
| Logd | 4.21 | pH 5; Temp: 25 ° C | (1) ACD |
| Logd | 4.21 | pH 6; Temp: 25 ° C | (1) ACD |
| Logd | 4.20 | pH 7; Temp: 25 ° C | (1) ACD |
| Logd | 4.20 | pH 8; Temp: 25 ° C | (1) ACD |
| Logd | 4,19 | pH 9; Temp: 25 ° C | (1) ACD |
| Logd | 4.11 | pH 10; Temp: 25 ° C | (1) ACD |
| Logp | 4.206 ± 0.767 | Temp: 25 ° C | (1) ACD |
| Massa intrinsike oplosmiddel | 1,7 x 10-4 g / l | Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 2.0 x 10-4 g / l | pH 1; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 2; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 3; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 8; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | pH 9; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 2.1 x 10-4 g / l | pH 10; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-4 g / l | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
| Molêre yntrinsike oplosmiddel | 2,9 x 10-7 Mol / L | Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 3.3 x 10-7 Mol / L | pH 1; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 2; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 3; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 4; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 5; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 7; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 8; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | pH 9; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 3.5 x 10-7 Mol / L | pH 10; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,9 x 10-7 Mol / L | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 601.69 | ||
| pka | 10.63 ± 0.46 | Meast Acidic Temp: 25 ° C | (1) ACD |
| pka | 0.13 ± 0,50 | Meast basic temp: 25 ° C | (1) ACD |
| Dampdruk | 0 torr | Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
| Besit | Wearde | Betingst | Boarne |
| Densheid | 1.276 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
| Molar volume | 471.2 ± 3.0 cm3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotatbere bonnen | 15 | (1) ACD | |
| H akseptearders | 11 | (1) ACD | |
| H Donors | 7 | (1) ACD | |
| H Donor / akseptearje SUM | 18 | (1) ACD | |
| Logp | 4.206 ± 0.767 | Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 601.69 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Polar oerflak | 172 A2 | (1) ACD | |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 914.2 ± 65,0 ° C | Parse: 760 Torr | (1) ACD |
| Enthalpy fan Vaporization | 139.25 ± 3.0 kj / mol | Parse: 760 Torr | (1) ACD |
| Flash Point | 506.7 ± 34.3 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR
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