1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 598922
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1(c(ncc1)C)c1c(CN2C(=O)CC(C2)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H17N3O3/c1-11-17-6-7-19(11)14-5-3-2-4-12(14)9-18-10-13(16(21)22)8-15(18)20/h2-7,13H,8-10H2,1H3,(H,21,22)
• InChIKey: FBFKDENUALDUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0737243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66314447
• LogD (pH = 7.4): -1.1927273
• Log P: -0.6971548
• 摩尔折射率: 90.2422 cm^3
• 极化性: 31.228191 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4