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

• ChemBase编号: 477260
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC#CCC
• Canonical SMILES: CCC#CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H20N4O2S/c1-2-3-4-8-18-9-10-19(15-16-6-5-7-17-15)14-12-22(20,21)11-13(14)18/h5-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: PHIHYXCDTHVHSV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9507797
• LogD (pH = 7.4): 0.97237533
• Log P: 0.9726577
• 摩尔折射率: 85.7712 cm^3
• 极化性: 33.108814 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.24
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4