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

• ChemBase编号: 358966
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H32N4O3/c1-22(2,3)15-25-12-10-23-21(29)18(25)13-19(27)24-14-16-6-8-17(9-7-16)26-11-4-5-20(26)28/h6-9,18H,4-5,10-15H2,1-3H3,(H,23,29)(H,24,27)
• InChIKey: MUDPCXUYDPPLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86939186
• LogD (pH = 7.4): 0.67707783
• Log P: 0.9326036
• 摩尔折射率: 111.6999 cm^3
• 极化性: 43.478 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: 2.98
• LOG S: -2.06
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7