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

• ChemBase编号: 542634
• 分子式: C14H22N4O6S
• 平均质量: 374.41268
• 单一同位素质量: 374.12600544
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)COC
• InChI: InChI=1S/C14H22N4O6S/c1-22-6-12-15-13(24-16-12)5-17-3-4-18(14(19)7-23-2)11-9-25(20,21)8-10(11)17/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: YZFPEXJLLCYQMC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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): -2.082236
• LogD (pH = 7.4): -2.0810583
• Log P: -2.0810432
• 摩尔折射率: 87.3385 cm^3
• 极化性: 34.62695 Å^3
• 极化表面积: 115.07 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: 9
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.31
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 6