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

• ChemBase编号: 442161
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(c(o1)C)CN1CC2C(=O)NCCN2CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-5-3-4-6-15(13)19-21-16(14(2)25-19)11-22-9-10-23-8-7-20-18(24)17(23)12-22/h3-6,17H,7-12H2,1-2H3,(H,20,24)
• InChIKey: RZNISANKBKOFMD-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]piperazin-1-one
• IUPAC传统名: 8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.78379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.119158156
• LogD (pH = 7.4): 1.2912087
• Log P: 1.4580265
• 摩尔折射率: 106.7103 cm^3
• 极化性: 37.644703 Å^3
• 极化表面积: 61.61 Å^2