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

• ChemBase编号: 372294
• 分子式: C13H19N5O6S
• 平均质量: 373.38486
• 单一同位素质量: 373.10560435
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)C(=O)N
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H19N5O6S/c1-23-5-11(19)18-3-2-17(8-6-25(21,22)7-9(8)18)4-10-15-13(12(14)20)16-24-10/h8-9H,2-7H2,1H3,(H2,14,20)/t8-,9+/m0/s1
• InChIKey: BUNPMMXHSUMHFK-DTWKUNHWSA-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}-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}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183389
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8879166
• LogD (pH = 7.4): -2.8874264
• Log P: -2.8874154
• 摩尔折射率: 85.0 cm^3
• 极化性: 33.20185 Å^3
• 极化表面积: 148.93 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: -1.83
• LOG S: -1.67
• 极化表面积: 148.93 Å^2
• 可自由旋转的化学键: 5