8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 170516
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C1N(CCC2(C1)CNC(=O)O2)CCc1ccc(cc1)O
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)CCc1ccc(cc1)O
• InChI: InChI=1S/C15H20N2O3/c18-13-3-1-12(2-4-13)5-8-17-9-6-15(7-10-17)11-16-14(19)20-15/h1-4,18H,5-11H2,(H,16,19)
• InChIKey: OEAIHLLOOXOFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 4-Hydroxy Fenspiride; 8-[2-(4-Hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

登记号

• CAS号: 441781-25-5
• PubChem SID: 164226426
• PubChem CID: 71749007

理论计算性质

• Acid pKa: 10.273296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8065318
• LogD (pH = 7.4): -0.14387925
• Log P: 1.0767256
• 摩尔折射率: 75.7064 cm^3
• 极化性: 29.407974 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942395

A metabolite of Fenspiride (F265000).

参考文献

• Megel, H., et al.: Arch. Int. Pharmacodyn. Ther., 201, 90 (1973)
• Sauveur, C., et al.: J. Pharm. Biomed. Anal., 7, 1804 (1973)
• DeCastro, C., et al.: Eur. J. Pharmacol., 294, 669 (1973)