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

• ChemBase编号: 731496
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(=O)n(c2c(n1C)ccc(CN1C(=O)CC(C1)C(=O)O)c2)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C15H17N3O4/c1-16-11-4-3-9(5-12(11)17(2)15(16)22)7-18-8-10(14(20)21)6-13(18)19/h3-5,10H,6-8H2,1-2H3,(H,20,21)
• InChIKey: HFKGFFGBAQJYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7655883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7260839
• LogD (pH = 7.4): -3.2684944
• Log P: 0.009354191
• 摩尔折射率: 78.0217 cm^3
• 极化性: 29.572119 Å^3
• 极化表面积: 81.16 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: 0.71
• LOG S: -2.02
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 3