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

• ChemBase编号: 764728
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O5S2/c1-3-23-14-6-4-5-13(9-14)10-17-7-8-18(24(2,19)20)16-12-25(21,22)11-15(16)17/h4-6,9,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NKUSYEUTIXINQB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethoxyphenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethoxyphenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-ethoxybenzyl)-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): -0.5619823
• LogD (pH = 7.4): -0.537597
• Log P: -0.53727704
• 摩尔折射率: 94.677 cm^3
• 极化性: 39.04275 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 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: -1.99
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4