6,9-dioxo-N-[2-(trifluoromethyl)phenyl]-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 524348
• 分子式: C15H15F3N4O3
• 平均质量: 356.2998096
• 单一同位素质量: 356.10962502
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1c(C(F)(F)F)cccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O3/c16-15(17,18)9-3-1-2-4-10(9)20-14(25)21-5-6-22-11(8-21)13(24)19-7-12(22)23/h1-4,11H,5-8H2,(H,19,24)(H,20,25)
• InChIKey: XLNLYDFNIHUOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,9-dioxo-N-[2-(trifluoromethyl)phenyl]-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 6,9-dioxo-N-[2-(trifluoromethyl)phenyl]-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 6,9-dioxo-N-[2-(trifluoromethyl)phenyl]octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.617433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.084597886
• LogD (pH = 7.4): 0.08230234
• Log P: 0.08462725
• 摩尔折射率: 81.6758 cm^3
• 极化性: 29.741837 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1