(4aR,7aS)-1-acetyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 783193
• 分子式: C17H19FN4O4S
• 平均质量: 394.4205632
• 单一同位素质量: 394.11110433
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H19FN4O4S/c1-11(23)22-6-5-21(14-9-27(24,25)10-15(14)22)8-16-19-20-17(26-16)12-3-2-4-13(18)7-12/h2-4,7,14-15H,5-6,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: IDWWXWWSJKEWSL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}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): -1.0158671
• LogD (pH = 7.4): -1.0094565
• Log P: -1.0093741
• 摩尔折射率: 105.4348 cm^3
• 极化性: 37.547558 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.62
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3