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

• ChemBase编号: 484015
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)CCc1ccncc1
• InChI: InChI=1S/C15H21N3O5S2/c1-24(20,21)18-9-8-17(13-10-25(22,23)11-14(13)18)15(19)3-2-12-4-6-16-7-5-12/h4-7,13-14H,2-3,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: SVVUOEYDDOFDKQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-[3-(pyridin-4-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-[3-(pyridin-4-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methylsulfonyl)-4-[3-(4-pyridinyl)propanoyl]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): -2.2893224
• LogD (pH = 7.4): -2.1744974
• Log P: -2.1727564
• 摩尔折射率: 90.2898 cm^3
• 极化性: 37.228672 Å^3
• 极化表面积: 104.72 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: 6
• 质子供体: 0
• Log P: -0.79
• LOG S: -1.36
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 3