(4aR,7aS)-1-(pyrimidin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 538017
• 分子式: C14H17N7O3S
• 平均质量: 363.39488
• 单一同位素质量: 363.11135844
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cn3ncnc3)CCN2c2ncccn2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)Cn1cncn1
• InChI: InChI=1S/C14H17N7O3S/c22-13(6-19-10-15-9-18-19)20-4-5-21(14-16-2-1-3-17-14)12-8-25(23,24)7-11(12)20/h1-3,9-12H,4-8H2/t11-,12+/m0/s1
• InChIKey: PTYFOORZVCYHNO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(1H-1,2,4-triazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.8956351
• LogD (pH = 7.4): -1.89364
• Log P: -1.8936145
• 摩尔折射率: 99.9368 cm^3
• 极化性: 34.040115 Å^3
• 极化表面积: 114.18 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: 7
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.13
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3