8-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 720921
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1nc(oc1C)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H18F2N4O3/c1-10-14(22-18(27-10)11-4-12(19)6-13(20)5-11)8-23-2-3-24-15(9-23)17(26)21-7-16(24)25/h4-6,15H,2-3,7-9H2,1H3,(H,21,26)
• InChIKey: NFJQPDOTRQISFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.886721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23799114
• LogD (pH = 7.4): 0.31511834
• Log P: 0.3297573
• 摩尔折射率: 101.783 cm^3
• 极化性: 35.061283 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.33
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3