5-{[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 588872
• 分子式: C14H21N5O6S
• 平均质量: 387.41144
• 单一同位素质量: 387.12125442
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)C(=O)NC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C14H21N5O6S/c1-15-14(21)13-16-11(25-17-13)5-18-3-4-19(12(20)6-24-2)10-8-26(22,23)7-9(10)18/h9-10H,3-8H2,1-2H3,(H,15,21)/t9-,10+/m0/s1
• InChIKey: MURGNCBWGUKCNU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636034
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.652329
• LogD (pH = 7.4): -2.651837
• Log P: -2.6518285
• 摩尔折射率: 89.8967 cm^3
• 极化性: 35.012344 Å^3
• 极化表面积: 134.94 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: 9
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.05
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 5