5-oxo-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 792818
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCOc1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCOc1cccnc1
• InChI: InChI=1S/C13H16N2O4/c16-12-7-10(13(17)18)9-15(12)5-2-6-19-11-3-1-4-14-8-11/h1,3-4,8,10H,2,5-7,9H2,(H,17,18)
• InChIKey: FVYBPYSTTIMVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.698629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.100966
• LogD (pH = 7.4): -3.6698663
• Log P: -1.4346617
• 摩尔折射率: 66.5012 cm^3
• 极化性: 25.911415 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.14
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6