(4S,4aS,8aS)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 369992
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C23H25N3O2/c27-22(16-10-11-19-20(14-16)25-15-24-19)26-13-12-23(28,17-6-2-1-3-7-17)18-8-4-5-9-21(18)26/h1-3,6-7,10-11,14-15,18,21,28H,4-5,8-9,12-13H2,(H,24,25)/t18-,21-,23+/m0/s1
• InChIKey: RVHVZAALWPQYGK-AVCGJXAMSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(1H-benzimidazol-5-ylcarbonyl)-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 11.743102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8286004
• LogD (pH = 7.4): 2.9216757
• Log P: 2.9230616
• 摩尔折射率: 108.2248 cm^3
• 极化性: 42.814903 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2