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

• ChemBase编号: 563549
• 分子式: C16H22N2O5S2
• 平均质量: 386.48628
• 单一同位素质量: 386.09701381
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S2/c1-3-12-4-6-13(7-5-12)16(19)17-8-9-18(24(2,20)21)15-11-25(22,23)10-14(15)17/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DJSXONKTOKZUBR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-ethylbenzoyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-ethylbenzoyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-ethylbenzoyl)-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): -0.42182815
• LogD (pH = 7.4): -0.42182803
• Log P: -0.42182803
• 摩尔折射率: 93.4365 cm^3
• 极化性: 37.79804 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.48
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 2