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

• ChemBase编号: 336327
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C16H20N4O3/c1-10(2)14-18-15(23-19-14)13-6-4-8-20(13)9-12-11(16(21)22)5-3-7-17-12/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,21,22)
• InChIKey: JJRIZCDUVUTKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.558509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25874203
• LogD (pH = 7.4): -0.973977
• Log P: 0.4098734
• 摩尔折射率: 84.8456 cm^3
• 极化性: 31.959038 Å^3
• 极化表面积: 92.35 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: 1.27
• LOG S: -2.6
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5