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

• ChemBase编号: 508330
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1nc(oc1C)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-11-14(21-18(26-11)12-3-2-4-13(19)7-12)9-22-5-6-23-15(10-22)17(25)20-8-16(23)24/h2-4,7,15H,5-6,8-10H2,1H3,(H,20,25)
• InChIKey: YYOWSZGOEOTQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-chlorophenyl)-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-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(3-chlorophenyl)-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: 10.950726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038642757
• LogD (pH = 7.4): 0.6317925
• Log P: 0.6483981
• 摩尔折射率: 106.155 cm^3
• 极化性: 37.485676 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: 0.34
• LOG S: -3.53
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3