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

• ChemBase编号: 310671
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: C(=O)([C@@H]1C2C=CC([C@@H]1C(=O)O)C2)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H]1C2C=CC([C@@H]1C(=O)O)C2
• InChI: InChI=1S/C16H17NO4/c1-21-12-4-2-3-11(8-12)17-15(18)13-9-5-6-10(7-9)14(13)16(19)20/h2-6,8-10,13-14H,7H2,1H3,(H,17,18)(H,19,20)/t9?,10?,13-,14+/m1/s1
• InChIKey: BIZXJOLLOODDNH-FEZLSPKCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (2S,3R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(2S,3R)-3-{[(3-methoxyphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 464877-92-7
• MDL号: MFCD08753001

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09099273
• LogD (pH = 7.4): -1.518447
• Log P: 1.6933537
• 摩尔折射率: 78.6369 cm^3
• 极化性: 29.45762 Å^3
• 极化表面积: 75.63 Å^2