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

• ChemBase编号: 374275
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(onc(c1)C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-10-8-14(21-17-10)13-5-3-7-18(13)9-12-11(15(19)20)4-2-6-16-12/h2,4,6,8,13H,3,5,7,9H2,1H3,(H,19,20)
• InChIKey: SSIOMYARXNNPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1618216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6161662
• LogD (pH = 7.4): -1.9853457
• Log P: -1.6133146
• 摩尔折射率: 76.9126 cm^3
• 极化性: 29.134096 Å^3
• 极化表面积: 79.46 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: 0.97
• LOG S: -2.13
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4