(4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 770089
• 分子式: C15H23FN4O2S
• 平均质量: 342.4321232
• 单一同位素质量: 342.15257522
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCCCF
• Canonical SMILES: FCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H23FN4O2S/c16-5-2-1-3-8-19-9-10-20(15-17-6-4-7-18-15)14-12-23(21,22)11-13(14)19/h4,6-7,13-14H,1-3,5,8-12H2/t13-,14+/m0/s1
• InChIKey: YPAAFMLILISOGW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-fluoropentyl)-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): 0.44058457
• LogD (pH = 7.4): 0.6823136
• Log P: 0.6864567
• 摩尔折射率: 86.8004 cm^3
• 极化性: 33.94803 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.12
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6