5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid

• ChemBase编号: 80319
• 分子式: C11H17BrO2
• 平均质量: 261.15548
• 单一同位素质量: 260.04119178
• SMILES: O=C(C12CC(CBr)(CCC1)CCC2)O
• Canonical SMILES: BrCC12CCCC(C2)(CCC1)C(=O)O
• InChI: InChI=1S/C11H17BrO2/c12-8-10-3-1-5-11(7-10,9(13)14)6-2-4-10/h1-8H2,(H,13,14)
• InChIKey: NJMBPUJWFHQGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid
• IUPAC传统名: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid
• 别名: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid

登记号

• MDL号: MFCD00497985
• PubChem SID: 162067439
• PubChem CID: 736461

理论计算性质

• Acid pKa: 3.9340909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.700542
• LogD (pH = 7.4): 0.07775057
• Log P: 3.2733958
• 摩尔折射率: 57.9786 cm^3
• 极化性: 22.8219 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