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

• ChemBase编号: 613381
• 分子式: C15H24N4O6S
• 平均质量: 388.43926
• 单一同位素质量: 388.14165551
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)COC
• InChI: InChI=1S/C15H24N4O6S/c1-23-6-3-13-16-14(25-17-13)7-18-4-5-19(15(20)8-24-2)12-10-26(21,22)9-11(12)18/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: BFIFRQHNWJXEGN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.8918562
• LogD (pH = 7.4): -1.8902829
• Log P: -1.8902628
• 摩尔折射率: 92.0379 cm^3
• 极化性: 36.373028 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.55
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7