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

• ChemBase编号: 659626
• 分子式: C14H17N7O4S
• 平均质量: 379.39428
• 单一同位素质量: 379.10627306
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(on1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H17N7O4S/c15-12(22)13-18-11(19-25-13)6-20-4-5-21(14-16-2-1-3-17-14)10-8-26(23,24)7-9(10)20/h1-3,9-10H,4-8H2,(H2,15,22)/t9-,10+/m0/s1
• InChIKey: JFZDXOHPKQDRLC-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143157
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.321694
• LogD (pH = 7.4): -1.3212838
• Log P: -1.3212271
• 摩尔折射率: 91.3842 cm^3
• 极化性: 34.621326 Å^3
• 极化表面积: 148.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.99
• 极化表面积: 148.41 Å^2
• 可自由旋转的化学键: 4