6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

• ChemBase编号: 80304
• 分子式: C10H14Br3NO
• 平均质量: 403.93626
• 单一同位素质量: 400.86255007
• SMILES: O=C(C12C(C)(C)C(C1Br)(C(Br)Br)CC2)N
• Canonical SMILES: BrC(C12CCC(C1Br)(C2(C)C)C(=O)N)Br
• InChI: InChI=1S/C10H14Br3NO/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: WRGBBEYNVBRDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• IUPAC传统名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• 别名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

登记号

• MDL号: MFCD01312146
• PubChem SID: 162067424
• PubChem CID: 2775998

理论计算性质

• Acid pKa: 13.523018
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3764603
• LogD (pH = 7.4): 2.3764606
• Log P: 2.3764608
• 摩尔折射率: 70.1213 cm^3
• 极化性: 27.696997 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true