(9aR)-8-[(3-fluorophenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 584473
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H18FN3O2/c1-17-10-14(20)19-6-5-18(9-13(19)15(17)21)8-11-3-2-4-12(16)7-11/h2-4,7,13H,5-6,8-10H2,1H3/t13-/m1/s1
• InChIKey: QJZHJDAVBRETJN-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-8-[(3-fluorophenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-8-[(3-fluorophenyl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-8-(3-fluorobenzyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85396683
• LogD (pH = 7.4): 0.11433176
• Log P: 0.16303657
• 摩尔折射率: 76.0248 cm^3
• 极化性: 29.094496 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: 1.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2