3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 82029
• 分子式: C10H13Br3O
• 平均质量: 388.92162
• 单一同位素质量: 385.85165104
• SMILES: O=C1C2(C)C(C(C1(Br)Br)CC2)(CBr)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)C2(Br)Br
• InChI: InChI=1S/C10H13Br3O/c1-8-4-3-6(9(8,2)5-11)10(12,13)7(8)14/h6H,3-5H2,1-2H3
• InChIKey: UQWCFNOCILWLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

登记号

• MDL号: MFCD00702845
• PubChem SID: 162069148
• PubChem CID: 2778027

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1448946
• LogD (pH = 7.4): 4.1448946
• Log P: 4.1448946
• 摩尔折射率: 68.0224 cm^3
• 极化性: 26.528706 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true