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

• ChemBase编号: 708159
• 分子式: C16H20N2O6S2
• 平均质量: 400.4698
• 单一同位素质量: 400.07627837
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H20N2O6S2/c1-25(20,21)18-6-5-17(13-9-26(22,23)10-14(13)18)16(19)12-2-3-15-11(8-12)4-7-24-15/h2-3,8,13-14H,4-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VKABESXMIZZDNJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.497601
• LogD (pH = 7.4): -1.4976008
• Log P: -1.4976008
• 摩尔折射率: 93.5671 cm^3
• 极化性: 37.817028 Å^3
• 极化表面积: 101.06 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: -0.28
• LOG S: -3.19
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 1