N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 562630
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc[nH]c1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)7-18-8-11(5-13(18)19)14(20)16-4-3-12-6-15-9-17-12/h6,9-11H,3-5,7-8H2,1-2H3,(H,15,17)(H,16,20)
• InChIKey: DXDISLDESDLOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.92

JChem

• 摩尔折射率: 75.4482 cm^3
• 极化性: 29.114655 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.100558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1808571
• LogD (pH = 7.4): -0.4437838
• Log P: -0.39175692