5-oxo-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 653166
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C18H16N2O3/c21-17-11-14(18(22)23)12-20(17)16-6-3-4-13(10-16)7-8-15-5-1-2-9-19-15/h1-10,14H,11-12H2,(H,22,23)/b8-7+
• InChIKey: NTUCVGLWHFCMJC-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9164784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5093847
• LogD (pH = 7.4): -1.0994269
• Log P: 1.0815357
• 摩尔折射率: 85.8689 cm^3
• 极化性: 32.799397 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.6
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4