2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 527461
• 分子式: C14H25N5O3
• 平均质量: 311.38
• 单一同位素质量: 311.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)NCC1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H25N5O3/c1-10(2)19-8-5-16-13(21)11(19)9-12(20)15-3-6-18-7-4-17-14(18)22/h10-11H,3-9H2,1-2H3,(H,15,20)(H,16,21)(H,17,22)
• InChIKey: XRUNCBRYLCPUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.429826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6097305
• LogD (pH = 7.4): -2.1814563
• Log P: -2.0054255
• 摩尔折射率: 81.1329 cm^3
• 极化性: 31.42718 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.57
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6