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

• ChemBase编号: 665935
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H28N2O4S/c20-26(24,25)14-6-11-18(22)21-13-12-19(23,15-7-2-1-3-8-15)16-9-4-5-10-17(16)21/h1-3,7-8,16-17,23H,4-6,9-14H2,(H2,20,24,25)/t16-,17-,19+/m0/s1
• InChIKey: WCQHTYCCKBZYSF-JENIJYKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.697417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62657064
• LogD (pH = 7.4): 0.6265522
• Log P: 0.62657166
• 摩尔折射率: 99.7298 cm^3
• 极化性: 39.970654 Å^3
• 极化表面积: 100.7 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: 2
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 5