1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine-2-carboxylic acid

• ChemBase编号: 335308
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C13H13N3O3/c1-8-2-3-11-14-9(7-15(11)6-8)12(17)16-5-4-10(16)13(18)19/h2-3,6-7,10H,4-5H2,1H3,(H,18,19)
• InChIKey: JEOMOASUDWSJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine-2-carboxylic acid
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine-2-carboxylic acid
• 别名: 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.914626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5788776
• LogD (pH = 7.4): -2.869557
• Log P: -0.53342795
• 摩尔折射率: 68.2037 cm^3
• 极化性: 25.119316 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.13
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 2