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

• ChemBase编号: 835150
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(F)cccc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Fc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H17FN4O3S/c18-13-5-2-1-4-12(13)16(23)21-8-9-22(17-19-6-3-7-20-17)15-11-26(24,25)10-14(15)21/h1-7,14-15H,8-11H2/t14-,15+/m0/s1
• InChIKey: KYJMITLCNZKYII-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-fluorobenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-fluorobenzoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-fluorobenzoyl)-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): 0.68553054
• LogD (pH = 7.4): 0.6873237
• Log P: 0.6873466
• 摩尔折射率: 93.2473 cm^3
• 极化性: 35.672306 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.31
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2