N-[2-(methylsulfamoyl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 375297
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)NC)c1ccc(cc1)C(C)C
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)13-4-6-15(7-5-13)20-11-14(10-16(20)21)17(22)19-8-9-25(23,24)18-3/h4-7,12,14,18H,8-11H2,1-3H3,(H,19,22)
• InChIKey: IPXAZOZVUWCWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-[2-(methylsulfamoyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.011491018
• Log P: 0.011510616
• 摩尔折射率: 95.0462 cm^3
• 极化性: 37.545914 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.69299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011510356

Provided by Chembridge

• Log P: 0.44
• LOG S: -2.25
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2