2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 717162
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)14-24-11-9-22-21(28)18(24)12-19(26)23-13-16-5-7-17(8-6-16)25-10-3-4-20(25)27/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,28)(H,23,26)
• InChIKey: GOBXVBBICUBUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.227435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3859066
• LogD (pH = 7.4): 0.22924042
• Log P: 0.55460274
• 摩尔折射率: 107.3018 cm^3
• 极化性: 41.639385 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -1.91
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6