2-{4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 601028
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(=O)N(CC1C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N5O4/c1-11-8-21(13-5-3-2-4-12(13)6-18)16(25)9-20(11)15(24)10-22-14(23)7-19-17(22)26/h2-5,11H,7-10H2,1H3,(H,19,26)
• InChIKey: LNRXJVPSQCMORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2,5-dioxo-1-imidazolidinyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.412552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2306546
• LogD (pH = 7.4): -1.2306957
• Log P: -1.230654
• 摩尔折射率: 89.2922 cm^3
• 极化性: 34.070454 Å^3
• 极化表面积: 113.82 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.85
• 极化表面积: 113.82 Å^2
• 可自由旋转的化学键: 3