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

• ChemBase编号: 480784
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCNc1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCNc1cccnc1
• InChI: InChI=1S/C13H17N3O3/c17-12-7-10(13(18)19)9-16(12)6-2-5-15-11-3-1-4-14-8-11/h1,3-4,8,10,15H,2,5-7,9H2,(H,18,19)
• InChIKey: TWBWECMUMXDCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0521154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1538696
• LogD (pH = 7.4): -3.6205113
• Log P: -1.9977566
• 摩尔折射率: 70.2318 cm^3
• 极化性: 26.351273 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.23
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6