2-(2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 521011
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C(C)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)C(C)C
• InChI: InChI=1S/C18H21N3O3S/c1-13(2)18(22)21-9-7-14-5-6-17(10-15(14)12-21)25(23,24)20-16-4-3-8-19-11-16/h3-6,8,10-11,13,20H,7,9,12H2,1-2H3
• InChIKey: IPJVVLJMLAEXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methylpropanoyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-isobutyryl-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6840283
• LogD (pH = 7.4): 1.3364528
• Log P: 1.6949404
• 摩尔折射率: 96.0582 cm^3
• 极化性: 37.666542 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3