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

• ChemBase编号: 857077
• 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](N(Cc3nc(on3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-13-18-17(19-24-13)10-21-8-7-20(9-14-5-3-2-4-6-14)15-11-25(22,23)12-16(15)21/h2-6,15-16H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: QMMPAFCNBMEHNE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(5-methyl-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-benzyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(5-methyl-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): 0.34451804
• LogD (pH = 7.4): 0.78115314
• Log P: 0.7908605
• 摩尔折射率: 94.7731 cm^3
• 极化性: 37.32527 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: 0.6
• LOG S: -1.35
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4