1-[(5-ethylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 679369
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-2-9-3-4-11(14-6-9)8-15-7-10(13(17)18)5-12(15)16/h3-4,6,10H,2,5,7-8H2,1H3,(H,17,18)
• InChIKey: ZODKBGIBHWHHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7106678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1541991
• LogD (pH = 7.4): -2.68099
• Log P: -0.4465109
• 摩尔折射率: 64.8162 cm^3
• 极化性: 25.11432 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.5
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4