5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 695432
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(c2c(cc3[nH]c(=O)[nH]c3c2)N2CCCC2)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cc2[nH]c(=O)[nH]c2cc1N1CCCC1
• InChI: InChI=1S/C16H18N4O4/c21-14-5-9(15(22)23)8-20(14)13-7-11-10(17-16(24)18-11)6-12(13)19-3-1-2-4-19/h6-7,9H,1-5,8H2,(H,22,23)(H2,17,18,24)
• InChIKey: RCWZWMRITMMTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-1,3-dihydro-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-(2-oxo-6-pyrrolidin-1-yl-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9808943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2315317
• LogD (pH = 7.4): -2.8418531
• Log P: 0.1111784
• 摩尔折射率: 88.9245 cm^3
• 极化性: 31.843773 Å^3
• 极化表面积: 101.98 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: 3
• Log P: 1.51
• LOG S: -2.9
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3