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

• ChemBase编号: 775123
• 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(CC)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-16(2)21(25)24-13-10-17-7-8-20(14-18(17)15-24)28(26,27)23-12-9-19-6-4-5-11-22-19/h4-8,11,14,16,23H,3,9-10,12-13,15H2,1-2H3
• InChIKey: UPHKZDKLNYIGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4805863
• LogD (pH = 7.4): 2.5231826
• Log P: 2.5245085
• 摩尔折射率: 109.6714 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6