(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 385629
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)C
• InChI: InChI=1S/C14H20N2O6S2/c1-9-6-11(10(2)22-9)14(17)15-4-5-16(23(3,18)19)13-8-24(20,21)7-12(13)15/h6,12-13H,4-5,7-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: QGLBHACAMVNSJY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethyl-3-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): -1.84045
• LogD (pH = 7.4): -1.8404499
• Log P: -1.8404499
• 摩尔折射率: 86.6071 cm^3
• 极化性: 34.727535 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: -0.09
• LOG S: -3.18
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1