(1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase编号: 286928
• 分子式: C8H13NO2
• 平均质量: 155.19432
• 单一同位素质量: 155.09462866
• SMILES: O=C1C[C@H]2N(C)[C@H]([C@H](C2)O)C1
• Canonical SMILES: O=C1C[C@@H]2C[C@@H]([C@H](C1)N2C)O
• InChI: InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5-,7+,8-/m0/s1
• InChIKey: UOHSTKWPZWFYTF-ARDNSNSESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC传统名: (1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• 别名: (1R,5R,6S)-rel-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

登记号

• CAS号: 5932-53-6
• MDL号: MFCD00135648
• PubChem SID: 180672459
• PubChem CID: 6604326

理论计算性质

• Acid pKa: 14.504695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1173818
• LogD (pH = 7.4): -1.3435837
• Log P: -0.4492332
• 摩尔折射率: 40.6628 cm^3
• 极化性: 16.243046 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

分子性质

产品相关信息

• 纯度: 98%