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

• ChemBase编号: 484907
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-19(13-25-10-11-26-9-8-23-21(27)20(26)14-25)24-22(28-15)18-7-6-16-4-2-3-5-17(16)12-18/h2-7,12,20H,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: RJCNSRGOSQPLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.760556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37510005
• LogD (pH = 7.4): 1.7732096
• Log P: 1.9340819
• 摩尔折射率: 118.1193 cm^3
• 极化性: 43.408688 Å^3
• 极化表面积: 61.61 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: 1.51
• LOG S: -3.23
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3