1-[(3-methylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 818473
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(cncc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccncc1C
• InChI: InChI=1S/C12H14N2O3/c1-8-5-13-3-2-9(8)6-14-7-10(12(16)17)4-11(14)15/h2-3,5,10H,4,6-7H2,1H3,(H,16,17)
• InChIKey: PJPHKPOITQQYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(3-methylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9628642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2894104
• LogD (pH = 7.4): -2.7822855
• Log P: -1.1150353
• 摩尔折射率: 60.7374 cm^3
• 极化性: 23.283922 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 0.34
• LOG S: -1.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3