(2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 307813
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: C(=O)([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
• Canonical SMILES: O=C([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
• InChI: InChI=1S/C12H15NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h1-2,6-10H,3-5H2,(H,13,14)(H,15,16)/t6?,7?,9-,10-/m1/s1
• InChIKey: OGHNPVDTJDFRAC-DEWLHEKISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(2R,3R)-3-[(cyclopropylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 1212468-52-4
• MDL号: MFCD08691679

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88345957
• LogD (pH = 7.4): -2.6307037
• Log P: 0.29902098
• 摩尔折射率: 57.8265 cm^3
• 极化性: 22.173958 Å^3
• 极化表面积: 66.4 Å^2