8-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 632048
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C17H20FN3O2/c1-19-12-16(22)21-10-9-20(11-15(21)17(19)23)8-2-3-13-4-6-14(18)7-5-13/h2-7,15H,8-12H2,1H3/b3-2+
• InChIKey: AYKQJMCQMGOBPO-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.662565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3300219
• LogD (pH = 7.4): 0.7131899
• Log P: 0.77295226
• 摩尔折射率: 86.3434 cm^3
• 极化性: 32.5849 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3