2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 424533
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C21H25N5O2/c27-20(24-6-5-17-14-22-7-8-23-17)13-19-21(28)25-9-10-26(19)18-11-15-3-1-2-4-16(15)12-18/h1-4,7-8,14,18-19H,5-6,9-13H2,(H,24,27)(H,25,28)
• InChIKey: JAOIHLWCNABHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.856122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7025043
• LogD (pH = 7.4): -0.22634917
• Log P: -0.022550145
• 摩尔折射率: 104.8942 cm^3
• 极化性: 40.72101 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.07
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6