(4aS,7aR)-1-(2-chloro-5-fluorobenzoyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 453045
• 分子式: C15H18ClFN2O3S
• 平均质量: 360.8314232
• 单一同位素质量: 360.07106935
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)F)Cl)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C15H18ClFN2O3S/c1-2-18-5-6-19(14-9-23(21,22)8-13(14)18)15(20)11-7-10(17)3-4-12(11)16/h3-4,7,13-14H,2,5-6,8-9H2,1H3/t13-,14+/m1/s1
• InChIKey: WWHAAWHYHGEESQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chloro-5-fluorobenzoyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chloro-5-fluorobenzoyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chloro-5-fluorobenzoyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89870375
• LogD (pH = 7.4): 1.0003407
• Log P: 1.0018033
• 摩尔折射率: 85.6919 cm^3
• 极化性: 33.834064 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2