1-(6-methylpyridin-3-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 842100
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cnc(cc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(nc1)C
• InChI: InChI=1S/C11H12N2O3/c1-7-2-3-9(5-12-7)13-6-8(11(15)16)4-10(13)14/h2-3,5,8H,4,6H2,1H3,(H,15,16)
• InChIKey: LEXWGIDLLKTQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridin-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridin-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(6-methylpyridin-3-yl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7533162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.113251
• LogD (pH = 7.4): -3.6205046
• Log P: -1.6142396
• 摩尔折射率: 55.4527 cm^3
• 极化性: 21.448221 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.17
• LOG S: -1.81
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2