5-oxo-1-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 857139
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: n1c(noc1CCN1C(=O)CC(C1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H14N4O4/c19-12-6-10(14(20)21)8-18(12)5-3-11-16-13(17-22-11)9-2-1-4-15-7-9/h1-2,4,7,10H,3,5-6,8H2,(H,20,21)
• InChIKey: UBLQDGFZWUZIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.419002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0856453
• LogD (pH = 7.4): -2.8406403
• Log P: -0.19980611
• 摩尔折射率: 85.7498 cm^3
• 极化性: 28.820238 Å^3
• 极化表面积: 109.42 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: 7
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.4
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 5