(5R)-5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

• ChemBase编号: 171067
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1C(=O)[C@](NC1=O)(c1ccc(cc1)O)CC
• Canonical SMILES: CC[C@@]1(NC(=O)NC1=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)/t11-/m1/s1
• InChIKey: LZFIVJCLUUNXKT-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
• IUPAC传统名: (5R)-5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
• 别名: (R)-5-Ethyl-5-(4-hydroxyphenyl)-2,4-imidazolidinedione; (R)-5-(4-Hydroxyphenyl)-5-ethylhydantoin

登记号

• CAS号: 65567-33-1
• PubChem SID: 164226977
• PubChem CID: 36690234

理论计算性质

• Acid pKa: 9.306163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1378646
• LogD (pH = 7.4): 1.1326022
• Log P: 1.137932
• 摩尔折射率: 56.6222 cm^3
• 极化性: 21.868656 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - H949225

Nirvanol (D292060) metabolite.

参考文献

• Maguire, J., et al.: Drug Metab. Disposition, 9, 393 (1981)
• Fritz, S., et al.: J. Pharmacol. Exper. Ther., 241, 615 (1981)