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

• ChemBase编号: 361439
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)CC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-4-25(23,24)10-9-19-18(22)15-11-17(21)20(12-15)16-7-5-14(6-8-16)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,22)
• InChIKey: FJGXAHGTPGUSIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5311095
• LogD (pH = 7.4): 0.5311095
• Log P: 0.5311095
• 摩尔折射率: 96.6608 cm^3
• 极化性: 38.22826 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7