N-methyl-4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 603381
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(c1ccc(CN(CC2N(Cc3c(C2)cccc3)C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-21-26(24,25)20-10-8-16(9-11-20)13-22(2)15-19-12-17-6-4-5-7-18(17)14-23(19)3/h4-11,19,21H,12-15H2,1-3H3
• InChIKey: XNQQIHOCZRKPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)benzenesulfonamide
• 别名: N-methyl-4-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.197387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63102937
• LogD (pH = 7.4): 1.1013767
• Log P: 2.3659902
• 摩尔折射率: 107.2668 cm^3
• 极化性: 42.16691 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.69
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5