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

• ChemBase编号: 479573
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)13-4-6-15(7-5-13)19-11-14(10-16(19)20)17(21)18-8-9-24(3,22)23/h4-7,12,14H,8-11H2,1-3H3,(H,18,21)
• InChIKey: JOETVPHBRCUCLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02211231
• LogD (pH = 7.4): 0.022112314
• Log P: 0.022112323
• 摩尔折射率: 91.9952 cm^3
• 极化性: 36.393814 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6