1-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 497285
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C15H17N3O3/c1-8-3-11-12(4-9(8)2)17-13(16-11)7-18-6-10(15(20)21)5-14(18)19/h3-4,10H,5-7H2,1-2H3,(H,16,17)(H,20,21)
• InChIKey: UUNHEAMGHLZKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.059038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42149678
• LogD (pH = 7.4): -1.8036273
• Log P: -0.2906599
• 摩尔折射率: 76.173 cm^3
• 极化性: 30.214893 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.76
• LOG S: -2.8
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3