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

• ChemBase编号: 763106
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H27N3O3S/c1-30-19-9-5-8-18(12-19)13-25-10-11-26-21(14-25)22(27)24-20(23(26)28)16-29-15-17-6-3-2-4-7-17/h2-9,12,20-21H,10-11,13-16H2,1H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: YFVUUVDGXOPEJZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-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: 10.812318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.15737
• LogD (pH = 7.4): 2.2464178
• Log P: 2.3143296
• 摩尔折射率: 119.072 cm^3
• 极化性: 46.393227 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6