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

• ChemBase编号: 784365
• 分子式: C14H19ClN2O5S2
• 平均质量: 394.89406
• 单一同位素质量: 394.0423914
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H19ClN2O5S2/c1-23(19,20)17-5-4-16(12-8-24(21,22)9-13(12)17)7-10-2-3-14(18)11(15)6-10/h2-3,6,12-13,18H,4-5,7-9H2,1H3/t12-,13+/m0/s1
• InChIKey: NMVGJBODFSOFLK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chloro-4-hydroxyphenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chloro-4-hydroxyphenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-chloro-4-{[(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: 7.9261127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44345817
• LogD (pH = 7.4): -0.5483241
• Log P: -0.4359344
• 摩尔折射率: 90.2509 cm^3
• 极化性: 37.269905 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: 0.5
• LOG S: -0.92
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2