2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 732686
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C(c2ncccc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H16N4O3/c19-13(20)12-10(16-14(21)17-12)8-18-7-3-5-11(18)9-4-1-2-6-15-9/h1-2,4,6,11H,3,5,7-8H2,(H,19,20)(H2,16,17,21)
• InChIKey: VLVAKQZWSGVWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 2-oxo-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7069414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3845623
• LogD (pH = 7.4): -2.9084966
• Log P: -2.370061
• 摩尔折射率: 75.9593 cm^3
• 极化性: 28.741146 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.13
• LOG S: -1.82
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4