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

• ChemBase编号: 689656
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C21H26FN5O2/c1-14(2)9-17-21(29)26-8-7-25(13-19(26)20(28)24-17)11-15-10-23-27(12-15)18-6-4-3-5-16(18)22/h3-6,10,12,14,17,19H,7-9,11,13H2,1-2H3,(H,24,28)/t17-,19+/m0/s1
• InChIKey: RPMKPWKKUUPVAM-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.766811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0430001
• LogD (pH = 7.4): 1.8193513
• Log P: 1.8480535
• 摩尔折射率: 107.6573 cm^3
• 极化性: 41.669064 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -1.91
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4