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

• ChemBase编号: 594506
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S2/c1-22(18,19)16-6-5-15(8-11-3-2-4-12(17)7-11)13-9-23(20,21)10-14(13)16/h2-4,7,13-14,17H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: YAKNVHOZMUNUFW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.05376
• LogD (pH = 7.4): -1.0442958
• Log P: -1.0399791
• 摩尔折射率: 85.4461 cm^3
• 极化性: 35.316 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.51
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2