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

• ChemBase编号: 643902
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: S(=O)(=O)(NCc1c(N2Cc3c(CC2)cccc3)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-2-23(21,22)19-12-15-8-5-10-18-17(15)20-11-9-14-6-3-4-7-16(14)13-20/h3-8,10,19H,2,9,11-13H2,1H3
• InChIKey: ZHXNURQODXEBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}ethanesulfonamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}ethanesulfonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.90448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5128772
• LogD (pH = 7.4): 2.1494749
• Log P: 2.1710875
• 摩尔折射率: 92.956 cm^3
• 极化性: 35.70858 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.36
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3