(4S,4aS,8aS)-4-hydroxy-N,N-dimethyl-4-phenyl-decahydroquinoline-1-sulfonamide

• ChemBase编号: 856669
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-18(2)23(21,22)19-13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)19/h3-5,8-9,15-16,20H,6-7,10-13H2,1-2H3/t15-,16-,17+/m0/s1
• InChIKey: QUSQMUZZGNTUFV-YESZJQIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-hydroxy-N,N-dimethyl-4-phenyl-decahydroquinoline-1-sulfonamide
• IUPAC传统名: (4S,4aS,8aS)-4-hydroxy-N,N-dimethyl-4-phenyl-octahydroquinoline-1-sulfonamide
• 别名: (4S*,4aS*,8aS*)-4-hydroxy-N,N-dimethyl-4-phenyloctahydro-1(2H)-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 13.785836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2689642
• LogD (pH = 7.4): 1.2689654
• Log P: 1.2689655
• 摩尔折射率: 90.8129 cm^3
• 极化性: 36.58332 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1