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

• ChemBase编号: 500206
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O2/c25-19-6-8-20(9-7-19)30-15-18(13-26-30)14-28-10-11-29-22(16-28)23(31)27-21(24(29)32)12-17-4-2-1-3-5-17/h1-9,13,15,21-22H,10-12,14,16H2,(H,27,31)/t21-,22+/m0/s1
• InChIKey: PXDXEHGPFZWWJA-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.969326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4029256
• LogD (pH = 7.4): 2.2182922
• Log P: 2.2502697
• 摩尔折射率: 118.6027 cm^3
• 极化性: 45.714558 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: 3.39
• LOG S: -2.48
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5