8-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 676413
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)11-4-2-1-3-10(11)8-20-5-6-21-12(9-20)14(23)19-7-13(21)22/h1-4,12H,5-9H2,(H,19,23)
• InChIKey: VFAYEFIWODJPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(trifluoromethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[2-(trifluoromethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.797797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.067085594
• LogD (pH = 7.4): 0.64882517
• Log P: 0.6745071
• 摩尔折射率: 76.8854 cm^3
• 极化性: 28.744423 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2