8-[2-(3,4,5-trimethoxyphenyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 456650
• 分子式: C18H23N3O6
• 平均质量: 377.39172
• 单一同位素质量: 377.15868547
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CC(=O)N2CCN3C(C2)C(=O)NCC3=O)cc(c1OC)OC
• InChI: InChI=1S/C18H23N3O6/c1-25-13-6-11(7-14(26-2)17(13)27-3)8-15(22)20-4-5-21-12(10-20)18(24)19-9-16(21)23/h6-7,12H,4-5,8-10H2,1-3H3,(H,19,24)
• InChIKey: JLCTZIJTZVMRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4,5-trimethoxyphenyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-(3,4,5-trimethoxyphenyl)acetyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(3,4,5-trimethoxyphenyl)acetyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.68217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3395967
• LogD (pH = 7.4): -1.339795
• Log P: -1.3395942
• 摩尔折射率: 94.6818 cm^3
• 极化性: 36.756844 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5