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

• ChemBase编号: 424609
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nnc(o3)CC)CCN2Cc2ccccc2)C1
• Canonical SMILES: CCc1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-17-19-20-18(25-17)11-22-9-8-21(10-14-6-4-3-5-7-14)15-12-26(23,24)13-16(15)22/h3-7,15-16H,2,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: XQHXKAYYULJKTB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(5-ethyl-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-benzyl-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(5-ethyl-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): -0.25301012
• LogD (pH = 7.4): 0.13622297
• Log P: 0.14433298
• 摩尔折射率: 99.5258 cm^3
• 极化性: 39.159935 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.9
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5