(4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 786706
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nonc3C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nonc1C
• InChI: InChI=1S/C16H20N4O5S/c1-10-3-4-12(24-10)7-19-5-6-20(14-9-26(22,23)8-13(14)19)16(21)15-11(2)17-25-18-15/h3-4,13-14H,5-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QYXJCRGMWRRCHE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]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): -1.0331376
• LogD (pH = 7.4): -1.0116849
• Log P: -1.0114044
• 摩尔折射率: 92.6654 cm^3
• 极化性: 35.613995 Å^3
• 极化表面积: 109.75 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: 8
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.46
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 3