2-methyl-8-[(6-phenoxypyridin-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 562073
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-22-14-19(25)24-10-9-23(13-17(24)20(22)26)12-15-7-8-18(21-11-15)27-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3
• InChIKey: LKCCDQDAKRWEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661726
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0945934
• LogD (pH = 7.4): 0.8690504
• Log P: 0.89740694
• 摩尔折射率: 100.2058 cm^3
• 极化性: 38.826485 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4