(4S,4aS,8aR)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 404280
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1c(noc1CN1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1cc2c(OCO2)cc1
• Canonical SMILES: O[C@]1(CCN([C@H]2[C@@H]1CCCC2)Cc1onc(n1)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c29-25(18-6-2-1-3-7-18)12-13-28(20-9-5-4-8-19(20)25)15-23-26-24(27-32-23)17-10-11-21-22(14-17)31-16-30-21/h1-3,6-7,10-11,14,19-20,29H,4-5,8-9,12-13,15-16H2/t19-,20+,25+/m0/s1
• InChIKey: ADNKPQJLWKEPOY-WZOHSFFVSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5426966
• LogD (pH = 7.4): 3.3303266
• Log P: 4.141821
• 摩尔折射率: 130.1063 cm^3
• 极化性: 46.870632 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.11
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4