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

• ChemBase编号: 555982
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc(no1)C(=O)N
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(=O)N)C1CCC1
• InChI: InChI=1S/C15H21N5O5S/c16-13(21)14-17-12(25-18-14)6-19-4-5-20(15(22)9-2-1-3-9)11-8-26(23,24)7-10(11)19/h9-11H,1-8H2,(H2,16,21)/t10-,11+/m0/s1
• InChIKey: JFRGADDIYFAAPT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-cyclobutanecarbonyl-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-cyclobutanecarbonyl-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-(cyclobutylcarbonyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5229907
• LogD (pH = 7.4): -1.5224214
• Log P: -1.5224093
• 摩尔折射率: 90.5468 cm^3
• 极化性: 35.365734 Å^3
• 极化表面积: 139.7 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: 8
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.67
• 极化表面积: 139.7 Å^2
• 可自由旋转的化学键: 4