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

• ChemBase编号: 563887
• 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)c1cc(F)ccc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5O2/c1-14(2)8-18-21(29)26-7-6-25(13-19(26)20(28)24-18)11-15-10-23-27(12-15)17-5-3-4-16(22)9-17/h3-5,9-10,12,14,18-19H,6-8,11,13H2,1-2H3,(H,24,28)/t18-,19+/m0/s1
• InChIKey: MUZFVLQQFZYLQC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(3-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-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(3-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: 11.056848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0098281
• LogD (pH = 7.4): 1.8168416
• Log P: 1.8480535
• 摩尔折射率: 107.6573 cm^3
• 极化性: 41.663967 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: -2.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4