7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]

• ChemBase编号: 82026
• 分子式: C12H19BrO2
• 平均质量: 275.18206
• 单一同位素质量: 274.05684185
• SMILES: O1C2(C3(C(CBr)(C)C(C2)CC3)C)OCC1
• Canonical SMILES: BrCC1(C)C2CCC1(C)C1(C2)OCCO1
• InChI: InChI=1S/C12H19BrO2/c1-10(8-13)9-3-4-11(10,2)12(7-9)14-5-6-15-12/h9H,3-8H2,1-2H3
• InChIKey: ZFQSVMJONXGVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]
• IUPAC传统名: 7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]
• 别名: 7-Bromomethyl-1,7-dimethyl-2-spiro(ethylenedioxy-2-yl)bicyclo[2.2.1]heptane

登记号

• MDL号: MFCD00830479
• PubChem SID: 162069145
• PubChem CID: 2778023

理论计算性质

• Log P: 2.9451165
• 摩尔折射率: 62.2346 cm^3
• 极化性: 24.767704 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9451165
• LogD (pH = 7.4): 2.9451165