1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 447772
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cnc(NCc2ccccc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c21-16-8-13(17(22)23)11-20(16)14-6-7-15(19-10-14)18-9-12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,18,19)(H,22,23)
• InChIKey: HOMVPQCXUWZDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6183505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52248263
• LogD (pH = 7.4): -1.8648733
• Log P: -0.3691742
• 摩尔折射率: 85.9811 cm^3
• 极化性: 32.207928 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.69
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5