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

• ChemBase编号: 837150
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-2-19-12-9(4-3-5-14-12)7-15-8-10(13(17)18)6-11(15)16/h3-5,10H,2,6-8H2,1H3,(H,17,18)
• InChIKey: GWAUVFCOTRIEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7388356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.546118
• LogD (pH = 7.4): -3.009685
• Log P: 0.03294892
• 摩尔折射率: 67.2215 cm^3
• 极化性: 25.909996 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.19
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5