1-(5,6-dimethyl-1H-1,3-benzodiazol-7-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 498195
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N1(c2c3c(nc[nH]3)cc(c2C)C)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1c(C)c(C)cc2c1[nH]cn2
• InChI: InChI=1S/C14H15N3O3/c1-7-3-10-12(16-6-15-10)13(8(7)2)17-5-9(14(19)20)4-11(17)18/h3,6,9H,4-5H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: RILUNUZVHSGRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethyl-1H-1,3-benzodiazol-7-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethyl-3H-1,3-benzodiazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-7-yl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1859345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.181098
• LogD (pH = 7.4): -1.0863041
• Log P: -0.13266979
• 摩尔折射率: 72.011 cm^3
• 极化性: 28.371078 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.93
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2