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

• ChemBase编号: 643155
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(on1)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-2-20-8-9-21(15-12-25(22,23)11-14(15)20)10-16-18-17(24-19-16)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZBCDMDITXBSDPQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-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): 0.7472444
• LogD (pH = 7.4): 1.2460456
• Log P: 1.2581432
• 摩尔折射率: 105.57 cm^3
• 极化性: 38.07288 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4