2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 350373
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(nonc1C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C14H16N4O3/c1-9-13(17-21-16-9)12-5-3-7-18(12)8-11-10(14(19)20)4-2-6-15-11/h2,4,6,12H,3,5,7-8H2,1H3,(H,19,20)
• InChIKey: OQPAXEDUOXMKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1600509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8185492
• LogD (pH = 7.4): -2.6589067
• Log P: -1.7770773
• 摩尔折射率: 75.5166 cm^3
• 极化性: 28.304184 Å^3
• 极化表面积: 92.35 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.13
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4