(4S,4aS,8aS)-4-phenyl-1-[2-(pyridin-2-yl)ethyl]-decahydroquinolin-4-ol

• ChemBase编号: 646994
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)CCc1ncccc1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O[C@]1(CCN([C@@H]2[C@@H]1CCCC2)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c25-22(18-8-2-1-3-9-18)14-17-24(21-12-5-4-11-20(21)22)16-13-19-10-6-7-15-23-19/h1-3,6-10,15,20-21,25H,4-5,11-14,16-17H2/t20-,21-,22+/m0/s1
• InChIKey: MFNWRRLFBJPJFZ-FDFHNCONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.012738783
• LogD (pH = 7.4): 1.26854
• Log P: 3.3810198
• 摩尔折射率: 101.0055 cm^3
• 极化性: 39.920547 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -1.75
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4