(5S)-3-methyl-5-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 173833
• 分子式: C7H12N2O2
• 平均质量: 156.18238
• 单一同位素质量: 156.08987763
• SMILES: C1(=O)[C@@H](NC(=O)N1C)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)N(C1=O)C)C
• InChI: InChI=1S/C7H12N2O2/c1-4(2)5-6(10)9(3)7(11)8-5/h4-5H,1-3H3,(H,8,11)/t5-/m0/s1
• InChIKey: LMBVKYNWQBSNIR-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-methyl-5-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-isopropyl-3-methylimidazolidine-2,4-dione
• 别名: 3-Methyl-5-(1-methylethyl)-(S)-2,4-imidazolidinedione; 3-Methyl-5-(S)-isopropyl Hydantoin

登记号

• CAS号: 71921-91-0
• PubChem SID: 164229743
• PubChem CID: 29983821

理论计算性质

• Acid pKa: 11.982957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22971492
• LogD (pH = 7.4): 0.22970384
• Log P: 0.22971506
• 摩尔折射率: 39.4323 cm^3
• 极化性: 15.37034 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

参考文献

• Darkin, H.D., et al.: J. Biol. Chem., 146, 237 (1942)