5-oxo-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 731695
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H12N2O4/c16-11-4-7-3-9(1-2-10(7)14-11)15-6-8(13(18)19)5-12(15)17/h1-3,8H,4-6H2,(H,14,16)(H,18,19)
• InChIKey: VEMKUONUNQVLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7790878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9429142
• LogD (pH = 7.4): -3.4923809
• Log P: -0.22051844
• 摩尔折射率: 66.545 cm^3
• 极化性: 24.762972 Å^3
• 极化表面积: 86.71 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: 0.29
• LOG S: -2.65
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2