(4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 779365
• 分子式: C13H15F2N3O5S2
• 平均质量: 395.4021064
• 单一同位素质量: 395.04211904
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H15F2N3O5S2/c1-24(20,21)18-3-2-17(10-6-25(22,23)7-11(10)18)13(19)12-9(15)4-8(14)5-16-12/h4-5,10-11H,2-3,6-7H2,1H3/t10-,11+/m0/s1
• InChIKey: CNUQAKYONIDCAK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-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): -1.9262363
• LogD (pH = 7.4): -1.9262363
• Log P: -1.9262363
• 摩尔折射率: 81.6982 cm^3
• 极化性: 33.038868 Å^3
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.83
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 1