(4aR,7aS)-1-ethyl-4-(8-fluoroquinoline-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 637946
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc4c(F)cccc4cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN3O3S/c1-2-21-8-9-22(16-11-26(24,25)10-15(16)21)18(23)14-7-6-12-4-3-5-13(19)17(12)20-14/h3-7,15-16H,2,8-11H2,1H3/t15-,16+/m1/s1
• InChIKey: KGXZBHZVSSSMRW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(8-fluoroquinoline-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(8-fluoroquinoline-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8362497
• LogD (pH = 7.4): 0.9397705
• Log P: 0.9412636
• 摩尔折射率: 94.4364 cm^3
• 极化性: 38.448006 Å^3
• 极化表面积: 70.58 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: 0.62
• LOG S: -2.48
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2