2-(2,2-dimethylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 427175
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(C)(C)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C21H27N3O3S/c1-21(2,3)20(25)24-13-10-16-7-8-19(14-17(16)15-24)28(26,27)23-12-9-18-6-4-5-11-22-18/h4-8,11,14,23H,9-10,12-13,15H2,1-3H3
• InChIKey: KXCSWQOCQWQJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.114189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5920317
• LogD (pH = 7.4): 2.634628
• Log P: 2.635954
• 摩尔折射率: 109.5714 cm^3
• 极化性: 43.186344 Å^3
• 极化表面积: 79.37 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: 2.3
• LOG S: -2.79
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5