N-methyl-2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 411477
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3n(ccc3)C)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cccn1C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)21(4)26(24,25)17-8-7-16-13-22(11-9-15(16)12-17)19(23)18-6-5-10-20(18)3/h5-8,10,12,14H,9,11,13H2,1-4H3
• InChIKey: VIBCBPFJJAKMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-isopropyl-N-methyl-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-isopropyl-N-methyl-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.085927
• LogD (pH = 7.4): 2.085927
• Log P: 2.085927
• 摩尔折射率: 103.5037 cm^3
• 极化性: 39.668613 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.76
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3