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

• ChemBase编号: 721336
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1nc[nH]c1
• InChI: InChI=1S/C19H23N5O2S/c1-27-15-4-2-3-13(7-15)10-23-5-6-24-17(11-23)18(25)22-16(19(24)26)8-14-9-20-12-21-14/h2-4,7,9,12,16-17H,5-6,8,10-11H2,1H3,(H,20,21)(H,22,25)/t16-,17+/m0/s1
• InChIKey: CMICRDVCVOQCEH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-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: 10.848716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3779477
• LogD (pH = 7.4): 0.44312495
• Log P: 0.5613197
• 摩尔折射率: 105.1605 cm^3
• 极化性: 40.689293 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -0.62
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4