(4aR,7aS)-1-acetyl-4-[(3-hydroxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 550263
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-11(18)17-6-5-16(8-12-3-2-4-13(19)7-12)14-9-22(20,21)10-15(14)17/h2-4,7,14-15,19H,5-6,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: GEFJUOMZFUSYEL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.53501785
• 摩尔折射率: 81.8451 cm^3
• 极化性: 32.99965 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.416083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5825237
• LogD (pH = 7.4): -0.53979146

Provided by Chembridge

• Log P: -0.15
• LOG S: -2.17
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1