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

• ChemBase编号: 834752
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C15H18FN3O2/c1-10-15(21)19-7-6-18(9-13(19)14(20)17-10)8-11-4-2-3-5-12(11)16/h2-5,10,13H,6-9H2,1H3,(H,17,20)/t10-,13+/m0/s1
• InChIKey: BMDKDOSUUGUXQC-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.566946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27096772
• LogD (pH = 7.4): 0.4812226
• Log P: 0.50812477
• 摩尔折射率: 75.622 cm^3
• 极化性: 29.09437 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.72
• LOG S: 0.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2