methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 173595
• 分子式: C10H16O4
• 平均质量: 200.23164
• 单一同位素质量: 200.10485899
• SMILES: C1CC2(CCC1C(=O)OC)OCCO2
• Canonical SMILES: COC(=O)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H16O4/c1-12-9(11)8-2-4-10(5-3-8)13-6-7-14-10/h8H,2-7H2,1H3
• InChIKey: XUTIURCKMWHHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
• 别名: 1,4-Dioxaspiro[4.5]decane-8-carboxylic Acid Methyl Ester; Methyl 1,4-Dioxaspiro[4.5]decane-8-carboxylate

登记号

• CAS号: 26845-47-6
• PubChem SID: 164229505
• PubChem CID: 10845708

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1169732
• LogD (pH = 7.4): 1.1169732
• Log P: 1.1169732
• 摩尔折射率: 49.506 cm^3
• 极化性: 19.907328 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M303680

A reagnet used in the preparation of pharmaceutical compounds such as high affinity H3 receptor agonists and reverse hydroxamate-based selective TACE inhibitors.

参考文献

• Kitbunnadaj, R. et al.: Bioorg. Med. Chem. Lett., 12, 6309 (2005)
• Harada, T. et al.: Bioorg. Med. Chem. Lett., 14, 2897 (2005)