ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 85030
• 分子式: C12H19BrO4
• 平均质量: 307.18086
• 单一同位素质量: 306.04667109
• SMILES: O1C2(CCC(C(=O)OCC)(CC2)CBr)OCC1
• Canonical SMILES: BrCC1(CCC2(CC1)OCCO2)C(=O)OCC
• InChI: InChI=1S/C12H19BrO4/c1-2-15-10(14)11(9-13)3-5-12(6-4-11)16-7-8-17-12/h2-9H2,1H3
• InChIKey: NIOZIGDAXFKNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
• 别名: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

登记号

• MDL号: MFCD00220667
• PubChem SID: 162072146
• PubChem CID: 5163850

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2891114
• LogD (pH = 7.4): 2.2891114
• Log P: 2.2891114
• 摩尔折射率: 66.5648 cm^3
• 极化性: 26.399912 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true