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

• ChemBase编号: 837701
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C22H28FN5O2/c1-15(2)9-19-22(30)27-8-7-26(14-20(27)21(29)25(19)3)12-16-11-24-28(13-16)18-6-4-5-17(23)10-18/h4-6,10-11,13,15,19-20H,7-9,12,14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: AMXVIGOEADMIFL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.636406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1772472
• LogD (pH = 7.4): 2.0357673
• Log P: 2.0717294
• 摩尔折射率: 112.554 cm^3
• 极化性: 43.50035 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 4.03
• LOG S: -1.88
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4