5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 417815
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(no1)c1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C14H13N3O4/c18-13-5-9(14(19)20)7-17(13)8-10-6-12(16-21-10)11-3-1-2-4-15-11/h1-4,6,9H,5,7-8H2,(H,19,20)
• InChIKey: VVIFPFNOSDZZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1305404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1518863
• LogD (pH = 7.4): -2.8466625
• Log P: 0.23299196
• 摩尔折射率: 71.4079 cm^3
• 极化性: 28.463451 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.6
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4