(4aR,7aS)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 315380
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3ccc(CCC(O)(C)C)cc3)CCN[C@H]2C1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)(O)C
• InChI: InChI=1S/C18H28N2O3S/c1-18(2,21)8-7-14-3-5-15(6-4-14)11-20-10-9-19-16-12-24(22,23)13-17(16)20/h3-6,16-17,19,21H,7-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ICXWSOXWEBEGLL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-(4-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2291843
• LogD (pH = 7.4): 0.42542744
• Log P: 0.821637
• 摩尔折射率: 95.5272 cm^3
• 极化性: 38.73474 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.74
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5