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

• ChemBase编号: 569306
• 分子式: C16H26N4O5S
• 平均质量: 386.46644
• 单一同位素质量: 386.16239095
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C16H26N4O5S/c1-11(2)16(21)20-6-5-19(12-9-26(22,23)10-13(12)20)8-15-17-14(18-25-15)4-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MZTUBVMLMUWFRF-QWHCGFSZSA-N

名称和登记号

名称

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

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4769005
• LogD (pH = 7.4): -0.47508478
• Log P: -0.47506157
• 摩尔折射率: 94.7859 cm^3
• 极化性: 37.44305 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: 0.11
• LOG S: -3.42
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6