4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 621883
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3[C@](CC2)(O)CCCC3)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H26N2O3S/c1-18-23(21,22)16-7-5-14(6-8-16)12-19-11-10-17(20)9-3-2-4-15(17)13-19/h5-8,15,18,20H,2-4,9-13H2,1H3/t15-,17-/m0/s1
• InChIKey: OKRQZOQSSHHFMC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.180293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.318324
• LogD (pH = 7.4): 0.45515576
• Log P: 1.2359143
• 摩尔折射率: 91.757 cm^3
• 极化性: 36.546112 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3