4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 680822
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(c1ccc(cc1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N3O2S/c18-23(21,22)16-8-6-14(7-9-16)12-19-13-15-4-3-11-20-10-2-1-5-17(15)20/h6-9,15,17,19H,1-5,10-13H2,(H2,18,21,22)/t15-,17+/m0/s1
• InChIKey: ZHYCJFJCXGNXDJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzenesulfonamide
• 别名: 4-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.40611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9313402
• LogD (pH = 7.4): -1.3887836
• Log P: 1.1401175
• 摩尔折射率: 93.4464 cm^3
• 极化性: 37.446213 Å^3
• 极化表面积: 75.43 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: 1.09
• LOG S: -1.59
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5