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

• ChemBase编号: 422816
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O5S/c1-24-8-15-17-14(18-25-15)7-19-5-6-20(16(21)11-3-2-4-11)13-10-26(22,23)9-12(13)19/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: XBUXVXJJICAUIN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-{[5-(methoxymethyl)-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-cyclobutanecarbonyl-4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-{[5-(methoxymethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.71629214
• LogD (pH = 7.4): -0.71604025
• Log P: -0.71603703
• 摩尔折射率: 92.8853 cm^3
• 极化性: 36.808247 Å^3
• 极化表面积: 105.84 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: 8
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.31
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5