5-oxo-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 627961
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(OCc2ncccc2)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccccc1OCc1ccccn1
• InChI: InChI=1S/C17H16N2O4/c20-16-9-12(17(21)22)10-19(16)14-6-1-2-7-15(14)23-11-13-5-3-4-8-18-13/h1-8,12H,9-11H2,(H,21,22)
• InChIKey: IIFSXOQJYHMZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3978543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7490498
• LogD (pH = 7.4): -2.2158866
• Log P: 0.40572876
• 摩尔折射率: 81.4148 cm^3
• 极化性: 31.756693 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.88
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5