(2R,3S,5S)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

• ChemBase编号: 3804
• 分子式: C38H40N2O7
• 平均质量: 636.7334
• 单一同位素质量: 636.28355163
• SMILES: O[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)OCc1ccccc1
• Canonical SMILES: O=C([C@H](C[C@@H]([C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)OCc1ccccc1)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32+,33+,34-,35-,36-/m1/s1
• InChIKey: AHAVBKNGKPWROK-APXJNFJLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5S)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
• IUPAC传统名: @inhibitor bea425
• 别名: Inhibitor Bea425

登记号

• PubChem SID: 160967241; 46507317
• PubChem CID: 46936916

理论计算性质

JChem

• Acid pKa: 12.110817
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.5570784
• LogD (pH = 7.4): 3.557071
• Log P: 3.5570786
• 摩尔折射率: 176.3165 cm^3
• 极化性: 69.0779 Å^3
• 极化表面积: 137.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.89
• LOG S: -4.98
• 溶解度: 6.62e-03 g/l

详细说明

DrugBank - DB04190

Drug information: experimental