3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione

• ChemBase编号: 161667
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: N1(C(=O)C(NC1=O)(c1ccccc1)CC)Cc1ccccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)
• InChIKey: ZMZDHUHMXXALFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
• IUPAC传统名: 3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
• 别名: (R)-(-)-N-3-Benzylnirvanol; 5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione; 3-Benzyl-5-ethyl-5-phenyl-hydantoin; (+/-)-N-3-Benzylnirvanol

登记号

• CAS号: 93879-40-4; 790676-41-4
• PubChem SID: 162255802
• PubChem CID: 4804492

理论计算性质

• Acid pKa: 11.207963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3896456
• LogD (pH = 7.4): 3.3895795
• Log P: 3.3896463
• 摩尔折射率: 84.1506 cm^3
• 极化性: 32.652225 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 134-136°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B285770

It is a potent and selective human CYP2C19 inhibitor.

Toronto Research Chemicals - B285776

It is a potent and selective human CYP2C19 inhibitor.

参考文献

• Suzuki, H., et al.: Drug Metab. Dispos., 30, 235 (2002)
• Robert, L., et al.: Drug Metab. Dispos., 31, 343 (2002)
• Suzuki, H., et al.: Drug Metab. Dispos., 30, 235 (2002)
• Robert, L., et al.: Drug Metab. Dispos., 31, 343 (2002)