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

• ChemBase编号: 497937
• 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)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C16H22N2O5S2/c1-24(20,21)18-10-9-17(14-11-25(22,23)12-15(14)18)16(19)8-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: WNLBWNIOLCWQBF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(3-phenylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(3-phenylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methylsulfonyl)-4-(3-phenylpropanoyl)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): -0.9550842
• LogD (pH = 7.4): -0.955084
• Log P: -0.955084
• 摩尔折射率: 92.4467 cm^3
• 极化性: 38.078987 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.62
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 3