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

• ChemBase编号: 859243
• 分子式: C14H22N4O5S2
• 平均质量: 390.47828
• 单一同位素质量: 390.10316182
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)CSC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)CSC
• InChI: InChI=1S/C14H22N4O5S2/c1-22-6-14(19)18-4-3-17(10-8-25(20,21)9-11(10)18)5-13-15-12(7-24-2)16-23-13/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: WCFUWXZNMFWNLA-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3007056
• LogD (pH = 7.4): -1.2997606
• Log P: -1.2997485
• 摩尔折射率: 93.3653 cm^3
• 极化性: 36.936268 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.29
• LOG S: -3.11
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6