N-cyclobutyl-2-(4-methylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 604318
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3c(ccnc3)C)CCc2cc1)NC1CCC1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C20H23N3O3S/c1-14-7-9-21-12-19(14)20(24)23-10-8-15-5-6-18(11-16(15)13-23)27(25,26)22-17-3-2-4-17/h5-7,9,11-12,17,22H,2-4,8,10,13H2,1H3
• InChIKey: ASSHJDKGIMTOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(4-methylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-cyclobutyl-2-(4-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-[(4-methylpyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0248625
• LogD (pH = 7.4): 2.069808
• Log P: 2.071189
• 摩尔折射率: 104.6031 cm^3
• 极化性: 40.336983 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: 1.3
• LOG S: -3.12
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3