5,5-dimethyl-1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 462078
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-6-13(7-5-12)21-9-8-20(10-15(21)24)14(23)11-22-17(26)19-16(25)18(22,2)3/h4-7H,8-11H2,1-3H3,(H,19,25,26)
• InChIKey: BXACJIYCUPRNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011616541
• LogD (pH = 7.4): 0.010853941
• Log P: 0.011626273
• 摩尔折射率: 93.4002 cm^3
• 极化性: 35.793034 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3