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

• ChemBase编号: 855143
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(c(o1)C)CN1CC2N(C(=O)CNC2=O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-3-4-6-14(12)19-21-15(13(2)26-19)10-22-7-8-23-16(11-22)18(25)20-9-17(23)24/h3-6,16H,7-11H2,1-2H3,(H,20,25)
• InChIKey: LLEUZTJUGHDIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[5-methyl-2-(2-methylphenyl)-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: 10.99115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07881986
• LogD (pH = 7.4): 0.539812
• Log P: 0.5577748
• 摩尔折射率: 106.3914 cm^3
• 极化性: 37.341633 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: 0.0
• LOG S: -3.09
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3