5-oxo-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 569152
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H17N3O3/c1-2-4-14-5-3-13-10(14)8-15-7-9(12(17)18)6-11(15)16/h3,5,9H,2,4,6-8H2,1H3,(H,17,18)
• InChIKey: HBNSOQIILCLQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9546402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5366123
• LogD (pH = 7.4): -2.7695954
• Log P: -1.4529598
• 摩尔折射率: 64.3042 cm^3
• 极化性: 24.706612 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5