3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 311163
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: C(=O)(C1C2C=CC(C1C(=O)O)C2)Nc1cnccc1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)Nc1cccnc1
• InChI: InChI=1S/C14H14N2O3/c17-13(16-10-2-1-5-15-7-10)11-8-3-4-9(6-8)12(11)14(18)19/h1-5,7-9,11-12H,6H2,(H,16,17)(H,18,19)
• InChIKey: MEGKOTWHALFPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-[(pyridin-3-ylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 200431-54-5
• MDL号: MFCD00167679

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94740844
• LogD (pH = 7.4): -2.551827
• Log P: -0.107035056
• 摩尔折射率: 70.0168 cm^3
• 极化性: 26.049759 Å^3
• 极化表面积: 79.29 Å^2