1-cyclopentyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 838966
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncc[nH]1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ncc[nH]1
• InChI: InChI=1S/C15H22N4O2/c20-14-9-11(10-19(14)12-3-1-2-4-12)15(21)18-6-5-13-16-7-8-17-13/h7-8,11-12H,1-6,9-10H2,(H,16,17)(H,18,21)
• InChIKey: SWUIPPRVIQGZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0798035
• LogD (pH = 7.4): -0.3399303
• Log P: -0.28966367
• 摩尔折射率: 77.9664 cm^3
• 极化性: 30.2309 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.66
• LOG S: -1.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5