8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 580671
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N12C(C(=O)NCC1=O)CN(C/C(=C\CC(C)C)/c1ccccc1)CC2
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)8-9-17(16-6-4-3-5-7-16)13-22-10-11-23-18(14-22)20(25)21-12-19(23)24/h3-7,9,15,18H,8,10-14H2,1-2H3,(H,21,25)/b17-9+
• InChIKey: GAXNUFDYGJFGGZ-RQZCQDPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51864296
• LogD (pH = 7.4): 1.7748505
• Log P: 1.8821253
• 摩尔折射率: 99.2629 cm^3
• 极化性: 38.426624 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5