(3S,9aR)-3-ethyl-8-[(2-fluoro-5-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 577137
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-3-14-17(23)21-7-6-20(10-15(21)16(22)19-14)9-12-8-11(2)4-5-13(12)18/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: TVEFBPOVFNWFMP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-8-[(2-fluoro-5-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-ethyl-8-[(2-fluoro-5-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-8-(2-fluoro-5-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.685243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6795322
• LogD (pH = 7.4): 1.510537
• Log P: 1.5440686
• 摩尔折射率: 85.1872 cm^3
• 极化性: 32.683247 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.75
• LOG S: -0.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2