1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 786460
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2cnccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N2O2/c25-21(15-17-7-6-13-23-16-17)24-14-12-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)24/h1-3,6-9,13,16,19-20,26H,4-5,10-12,14-15H2/t19-,20-,22+/m0/s1
• InChIKey: FTIIYIQZEFNUPR-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(3-pyridinylacetyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.7892275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3182623
• LogD (pH = 7.4): 2.3981493
• Log P: 2.3992963
• 摩尔折射率: 101.2088 cm^3
• 极化性: 39.646393 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.81
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3