(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 310069
• 分子式: C8H11NO2
• 平均质量: 153.17844
• 单一同位素质量: 153.0789786
• SMILES: [C@@H]1([C@H]2C=C[C@@H]([C@H]1N)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1N)C2
• InChI: InChI=1S/C8H11NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H,10,11)/t4-,5+,6-,7+/m0/s1
• InChIKey: FCYFJGGJCJDCPB-BNHYGAARSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 88330-29-4
• MDL号: MFCD00143119

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3375604
• LogD (pH = 7.4): -2.328707
• Log P: -2.328717
• 摩尔折射率: 40.7525 cm^3
• 极化性: 15.820687 Å^3
• 极化表面积: 63.32 Å^2