(3R,9aR)-3-benzyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 314844
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-28-18-9-5-8-17(12-18)14-24-10-11-25-20(15-24)21(26)23-19(22(25)27)13-16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: QCSMFKAGGSDDIZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-benzyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-benzyl-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-benzyl-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.115232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4930061
• LogD (pH = 7.4): 2.5821364
• Log P: 2.6499662
• 摩尔折射率: 112.7835 cm^3
• 极化性: 43.86348 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -1.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4