4-[({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 415173
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)N
• Canonical SMILES: O[C@@]1(CNCc2ccc(cc2)S(=O)(=O)N)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N3O3S/c18-24(22,23)15-7-5-14(6-8-15)12-19-13-17(21)9-3-11-20-10-2-1-4-16(17)20/h5-8,16,19,21H,1-4,9-13H2,(H2,18,22,23)/t16-,17-/m1/s1
• InChIKey: ATQFYDDAMITBQD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.357587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4027143
• LogD (pH = 7.4): -1.8400048
• Log P: 0.3859271
• 摩尔折射率: 94.6883 cm^3
• 极化性: 38.074905 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.45
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5