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

• ChemBase编号: 570842
• 分子式: C25H26FN5O2S
• 平均质量: 479.5696432
• 单一同位素质量: 479.17912432
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C25H26FN5O2S/c26-20-6-8-21(9-7-20)31-14-19(12-27-31)13-29-10-11-30-23(15-29)24(32)28-22(25(30)33)17-34-16-18-4-2-1-3-5-18/h1-9,12,14,22-23H,10-11,13,15-17H2,(H,28,32)/t22-,23+/m0/s1
• InChIKey: RQBMDIRPWOMFCQ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-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: 10.905617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8028557
• LogD (pH = 7.4): 2.6182058
• Log P: 2.6501997
• 摩尔折射率: 131.0228 cm^3
• 极化性: 50.61862 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.55
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7