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

• ChemBase编号: 849590
• 分子式: C15H19N7O3S
• 平均质量: 377.42146
• 单一同位素质量: 377.1270085
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCn2cnnc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCn1cnnc1
• InChI: InChI=1S/C15H19N7O3S/c23-14(2-5-20-10-18-19-11-20)21-6-7-22(15-16-3-1-4-17-15)13-9-26(24,25)8-12(13)21/h1,3-4,10-13H,2,5-9H2/t12-,13+/m0/s1
• InChIKey: XOXXHEMYICSHNJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[3-(1,2,4-triazol-4-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]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): -2.2552795
• LogD (pH = 7.4): -2.2532141
• Log P: -2.253188
• 摩尔折射率: 94.6264 cm^3
• 极化性: 35.87063 Å^3
• 极化表面积: 114.18 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: 7
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.37
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4