8-[(5-ethylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 643911
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N12C(C(=O)NCC1=O)CN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C15H20N4O2/c1-2-11-3-4-12(16-7-11)9-18-5-6-19-13(10-18)15(21)17-8-14(19)20/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,17,21)
• InChIKey: ANMIBAQFWJJSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-ethylpyridin-2-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.070965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82927567
• LogD (pH = 7.4): -0.39142895
• Log P: -0.38155192
• 摩尔折射率: 77.8748 cm^3
• 极化性: 30.269215 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3