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

• ChemBase编号: 340775
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O2/c1-28-22(13-18-7-3-2-4-8-18)25(33)30-12-11-29(17-23(30)24(28)32)15-19-14-27-31(16-19)21-10-6-5-9-20(21)26/h2-10,14,16,22-23H,11-13,15,17H2,1H3/t22-,23+/m0/s1
• InChIKey: ZQRTVDGARQMQCK-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6126009
• LogD (pH = 7.4): 2.4409049
• Log P: 2.4739456
• 摩尔折射率: 123.4994 cm^3
• 极化性: 47.560932 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: 4.13
• LOG S: -1.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5