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

• ChemBase编号: 531523
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c(noc1CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1ncccc1
• Canonical SMILES: O[C@]1(CCN([C@@H]2[C@@H]1CCCC2)Cc1onc(n1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(17-8-2-1-3-9-17)13-15-27(20-12-5-4-10-18(20)23)16-21-25-22(26-29-21)19-11-6-7-14-24-19/h1-3,6-9,11,14,18,20,28H,4-5,10,12-13,15-16H2/t18-,20-,23+/m0/s1
• InChIKey: ARHONXWUWLFCDE-GREBRCKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0436281
• LogD (pH = 7.4): 2.8285227
• Log P: 3.608068
• 摩尔折射率: 121.8105 cm^3
• 极化性: 43.522957 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.05
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4