1-cyclohexanecarbonyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 494860
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H31N3O3/c27-21-9-5-14-25(21)19-12-10-17(11-13-19)16-24-22(28)20-8-4-15-26(20)23(29)18-6-2-1-3-7-18/h10-13,18,20H,1-9,14-16H2,(H,24,28)
• InChIKey: PZEQINZDIULOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.261586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0962884
• LogD (pH = 7.4): 2.0962892
• Log P: 2.0962892
• 摩尔折射率: 111.0381 cm^3
• 极化性: 43.064034 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5