1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 477941
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(nc2c(n1C)cccc2)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H15N3O3/c1-16-11-5-3-2-4-10(11)15-12(16)8-17-7-9(14(19)20)6-13(17)18/h2-5,9H,6-8H2,1H3,(H,19,20)
• InChIKey: WMHIXECKBAKJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.054561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1034896
• LogD (pH = 7.4): -2.7212822
• Log P: -0.79043716
• 摩尔折射率: 70.9873 cm^3
• 极化性: 28.45399 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3