(4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 830582
• 分子式: C12H16N2O6S2
• 平均质量: 348.39524
• 单一同位素质量: 348.04497824
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1occc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1ccco1
• InChI: InChI=1S/C12H16N2O6S2/c1-21(16,17)14-5-4-13(12(15)11-3-2-6-20-11)9-7-22(18,19)8-10(9)14/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
• InChIKey: DZDRJAUUESAQAX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-furoyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3195715
• LogD (pH = 7.4): -2.3195715
• Log P: -2.3195715
• 摩尔折射率: 76.1852 cm^3
• 极化性: 31.241001 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.33
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1