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

• ChemBase编号: 527803
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(F)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C16H21FN2O3S/c1-2-7-18-8-9-19(15-11-23(21,22)10-14(15)18)16(20)12-5-3-4-6-13(12)17/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: LQPPZOJYQFJDLI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-fluorobenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-fluorobenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-fluorobenzoyl)-4-propyloctahydrothieno[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): 0.7258796
• LogD (pH = 7.4): 0.91720456
• Log P: 0.92028105
• 摩尔折射率: 85.4111 cm^3
• 极化性: 33.711235 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3