(1R,6S,8R)-3-azabicyclo[4.2.0]octane-8-carboxylic acid

• ChemBase编号: 309521
• 分子式: C8H13NO2
• 平均质量: 155.19432
• 单一同位素质量: 155.09462866
• SMILES: [C@H]1(C[C@@H]2[C@H]1CNCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2[C@H]1CNCC2
• InChI: InChI=1S/C8H13NO2/c10-8(11)6-3-5-1-2-9-4-7(5)6/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m1/s1
• InChIKey: KIYLOHWSTSEQQB-FSDSQADBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S,8R)-3-azabicyclo[4.2.0]octane-8-carboxylic acid
• IUPAC传统名: (1R,6S,8R)-3-azabicyclo[4.2.0]octane-8-carboxylic acid
• 别名: rac-(1R,6S,8R)-3-azabicyclo[4.2.0]octane-8-carboxylic acid

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.424634
• LogD (pH = 7.4): -2.4035099
• Log P: -2.4037418
• 摩尔折射率: 40.2933 cm^3
• 极化性: 16.067627 Å^3
• 极化表面积: 49.33 Å^2