N-methyl-1-{4-[methyl(propyl)sulfamoyl]benzoyl}pyrrolidine-3-carboxamide

• ChemBase编号: 504671
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C(=O)NC)CC2)cc1)N(CCC)C
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N1CCC(C1)C(=O)NC)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-10-19(3)25(23,24)15-7-5-13(6-8-15)17(22)20-11-9-14(12-20)16(21)18-2/h5-8,14H,4,9-12H2,1-3H3,(H,18,21)
• InChIKey: RHRWYEOLPNIIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{4-[methyl(propyl)sulfamoyl]benzoyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{4-[methyl(propyl)sulfamoyl]benzoyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(4-{[methyl(propyl)amino]sulfonyl}benzoyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4051343
• LogD (pH = 7.4): 0.40513438
• Log P: 0.40513438
• 摩尔折射率: 96.4995 cm^3
• 极化性: 37.386078 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.12
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5