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

• ChemBase编号: 504485
• 分子式: C14H17FN2O5S2
• 平均质量: 376.4235832
• 单一同位素质量: 376.05629187
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H17FN2O5S2/c1-23(19,20)17-6-5-16(12-8-24(21,22)9-13(12)17)14(18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m0/s1
• InChIKey: BFTPWJOYJSRRJB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-fluorobenzoyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-fluorobenzoyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluorobenzoyl)-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): -1.2371162
• LogD (pH = 7.4): -1.2371161
• Log P: -1.2371161
• 摩尔折射率: 84.0107 cm^3
• 极化性: 34.007126 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 1