methyl (2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 193200
• 分子式: C12H18Br2O2
• 平均质量: 354.07812
• 单一同位素质量: 351.96735382
• SMILES: C12([C@@](C(C(C1)CC2)(C)C)(Br)CBr)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C1)C([C@]2(Br)CBr)(C)C
• InChI: InChI=1S/C12H18Br2O2/c1-10(2)8-4-5-11(6-8,9(15)16-3)12(10,14)7-13/h8H,4-7H2,1-3H3/t8?,11?,12-/m1/s1
• InChIKey: XXGJBUQJCZYXKR-YPXMJKPUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: methyl (2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164249110
• PubChem CID: 16398030

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.796793
• LogD (pH = 7.4): 3.796793
• Log P: 3.796793
• 摩尔折射率: 69.8975 cm^3
• 极化性: 27.808039 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds