(4aR,7aS)-1-ethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 461600
• 分子式: C16H26N4O2S2
• 平均质量: 370.53324
• 单一同位素质量: 370.14971809
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)SCCC)CC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C16H26N4O2S2/c1-3-7-23-16-17-8-13(9-18-16)10-20-6-5-19(4-2)14-11-24(21,22)12-15(14)20/h8-9,14-15H,3-7,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YATXLVRZIFKYDJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[2-(propylthio)pyrimidin-5-yl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41290477
• LogD (pH = 7.4): 1.0392238
• Log P: 1.0575062
• 摩尔折射率: 99.0326 cm^3
• 极化性: 39.491413 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6