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

• ChemBase编号: 582401
• 分子式: C14H22N6O5S
• 平均质量: 386.42668
• 单一同位素质量: 386.13723883
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H22N6O5S/c1-15-13(21)12-16-11(25-17-12)6-19-4-5-20(14(22)18(2)3)10-8-26(23,24)7-9(10)19/h9-10H,4-8H2,1-3H3,(H,15,21)/t9-,10+/m0/s1
• InChIKey: SZPRANGQCUIBPZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.636034
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2221222
• LogD (pH = 7.4): -2.2215862
• Log P: -2.221577
• 摩尔折射率: 91.9134 cm^3
• 极化性: 35.41785 Å^3
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.58
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 3