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

• ChemBase编号: 831276
• 分子式: C16H20N2O5S2
• 平均质量: 384.4704
• 单一同位素质量: 384.08136375
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc2c(c1)cco2)S(=O)(=O)C
• InChI: InChI=1S/C16H20N2O5S2/c1-24(19,20)18-6-5-17(14-10-25(21,22)11-15(14)18)9-12-2-3-16-13(8-12)4-7-23-16/h2-4,7-8,14-15H,5-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: VYJOPZSSGIQXCC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-benzofuran-5-ylmethyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-benzofuran-5-ylmethyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1-benzofuran-5-ylmethyl)-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): -0.60705394
• LogD (pH = 7.4): -0.577678
• Log P: -0.57729036
• 摩尔折射率: 92.3063 cm^3
• 极化性: 39.02743 Å^3
• 极化表面积: 87.9 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: 0
• Log P: 1.13
• LOG S: -1.96
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2