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

• ChemBase编号: 643898
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1nc(oc1C)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-14-18(12-25-8-9-26-19(13-25)21(28)23-11-20(26)27)24-22(29-14)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,19H,8-9,11-13H2,1H3,(H,23,28)
• InChIKey: ZRQPEYCUADLBTK-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]piperazine-1,4-dione
• IUPAC传统名: 8-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[5-methyl-2-(2-naphthyl)-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: 10.9694195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41176328
• LogD (pH = 7.4): 1.0166122
• Log P: 1.0338302
• 摩尔折射率: 117.8004 cm^3
• 极化性: 43.066635 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: 0.77
• LOG S: -2.7
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3