N-methyl-4-oxo-4-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butanamide

• ChemBase编号: 581926
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)CCC(=O)NC)CCc2cc1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c1-19-17(22)6-7-18(23)20-11-8-14-4-5-16(12-15(14)13-20)26(24,25)21-9-2-3-10-21/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,22)
• InChIKey: MDFVABIMWBTCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-4-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butanamide
• IUPAC传统名: N-methyl-4-oxo-4-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
• 别名: N-methyl-4-oxo-4-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]butanamide

理论计算性质

JChem

• Log P: -0.11779801
• 摩尔折射率: 99.286 cm^3
• 极化性: 38.70571 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.1269045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11779805
• LogD (pH = 7.4): -0.117798015

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.47
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1