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

• ChemBase编号: 458660
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C3(CC3)C)CCc2cc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C19H21N3O3S/c1-19(7-8-19)18(23)22-10-6-14-4-5-17(11-15(14)13-22)26(24,25)21-16-3-2-9-20-12-16/h2-5,9,11-12,21H,6-8,10,13H2,1H3
• InChIKey: FLWYEOQQYAYNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylcyclopropanecarbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(1-methylcyclopropanecarbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(1-methylcyclopropyl)carbonyl]-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): 1.7763165
• LogD (pH = 7.4): 1.4287412
• Log P: 1.7872288
• 摩尔折射率: 98.757 cm^3
• 极化性: 38.781708 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: 2.34
• LOG S: -3.91
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3