8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride

• ChemBase编号: 85339
• 分子式: C7H12ClNO2
• 平均质量: 177.62868
• 单一同位素质量: 177.05565631
• SMILES: N1(C2CC(=O)CC1CC2)O.Cl
• Canonical SMILES: ON1C2CCC1CC(=O)C2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-7-3-5-1-2-6(4-7)8(5)10;/h5-6,10H,1-4H2;1H
• InChIKey: UZOJEXZEYCUNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC传统名: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• 别名: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride

登记号

• MDL号: MFCD01764687
• PubChem SID: 162072455
• PubChem CID: 2795290

理论计算性质

• Acid pKa: 15.064145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06648947
• LogD (pH = 7.4): -0.06643204
• Log P: -0.0664313
• 摩尔折射率: 35.8148 cm^3
• 极化性: 14.410695 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true