(4aR,7aS)-6,6-dioxo-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 556372
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc(Cn4ncnc4)ccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C16H20N6O3S/c23-16(22-5-4-18-14-8-26(24,25)9-15(14)22)20-13-3-1-2-12(6-13)7-21-11-17-10-19-21/h1-3,6,10-11,14-15,18H,4-5,7-9H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: JOKZYXDCYBDGDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-6,6-dioxo-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-6,6-dioxo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.291127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6877496
• LogD (pH = 7.4): -0.98827434
• Log P: -0.9654611
• 摩尔折射率: 107.7788 cm^3
• 极化性: 37.16122 Å^3
• 极化表面积: 109.22 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: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.11
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3