3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 640338
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: S(=O)(=O)(N(C)C)CCCN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CN(S(=O)(=O)CCCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(2)26(24,25)16-8-14-22-15-13-20(23,17-9-4-3-5-10-17)18-11-6-7-12-19(18)22/h3-5,9-10,18-19,23H,6-8,11-16H2,1-2H3/t18-,19-,20+/m0/s1
• InChIKey: KJIFMCHIBZZWHF-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.790912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6968757
• LogD (pH = 7.4): -0.10761562
• Log P: 1.5084612
• 摩尔折射率: 105.2531 cm^3
• 极化性: 42.102512 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5