(2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 193158
• 分子式: C11H16Br2O2
• 平均质量: 340.05154
• 单一同位素质量: 337.95170375
• SMILES: C12([C@@](C(C(C1)CC2)(C)C)(Br)CBr)C(=O)O
• Canonical SMILES: BrC[C@]1(Br)C2(CCC(C1(C)C)C2)C(=O)O
• InChI: InChI=1S/C11H16Br2O2/c1-9(2)7-3-4-10(5-7,8(14)15)11(9,13)6-12/h7H,3-6H2,1-2H3,(H,14,15)/t7?,10?,11-/m1/s1
• InChIKey: OSNJXUXPWZALOC-BTBRBFGLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249068
• PubChem CID: 16398015

理论计算性质

• Acid pKa: 3.2031972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3766097
• LogD (pH = 7.4): 0.20602003
• Log P: 3.650899
• 摩尔折射率: 65.1284 cm^3
• 极化性: 25.798828 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 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