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

• ChemBase编号: 82027
• 分子式: C14H20Br3NO2
• 平均质量: 474.0261
• 单一同位素质量: 470.90441489
• SMILES: N1(C(=O)C23C(C)(C)C(C2Br)(C(Br)Br)CC3)CCOCC1
• Canonical SMILES: O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)N1CCOCC1
• InChI: InChI=1S/C14H20Br3NO2/c1-12(2)13(10(16)17)3-4-14(12,9(13)15)11(19)18-5-7-20-8-6-18/h9-10H,3-8H2,1-2H3
• InChIKey: MGCRERZVHHMPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]morpholine
• IUPAC传统名: 4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]morpholine
• 别名: [6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hex-1-yl](morpholino)methanone

登记号

• MDL号: MFCD00830480
• PubChem SID: 162069146
• PubChem CID: 2778024

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5550408
• LogD (pH = 7.4): 2.555043
• Log P: 2.555043
• 摩尔折射率: 88.9892 cm^3
• 极化性: 34.915524 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true