5-oxo-1-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 848768
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCNc1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCNc1cccnc1
• InChI: InChI=1S/C12H15N3O3/c16-11-6-9(12(17)18)8-15(11)5-4-14-10-2-1-3-13-7-10/h1-3,7,9,14H,4-6,8H2,(H,17,18)
• InChIKey: BJXLJZHRKMJIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9549754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2551262
• LogD (pH = 7.4): -3.7473476
• Log P: -2.080804
• 摩尔折射率: 65.3664 cm^3
• 极化性: 24.52265 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: 1.11
• LOG S: -1.97
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5