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

• ChemBase编号: 314025
• 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)[C@H](CC)C)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN5O2/c1-3-14(2)19-21(29)26-9-8-25(13-18(26)20(28)24-19)11-15-10-23-27(12-15)17-6-4-16(22)5-7-17/h4-7,10,12,14,18-19H,3,8-9,11,13H2,1-2H3,(H,24,28)/t14-,18+,19-/m0/s1
• InChIKey: HUCKUSSETVTAAZ-KYNGSXCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.032017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0786632
• LogD (pH = 7.4): 1.8940437
• Log P: 1.9260072
• 摩尔折射率: 107.5803 cm^3
• 极化性: 41.66155 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: -1.93
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4