(4aR,7aS)-1-ethyl-4-[4-(4-fluorophenyl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 511093
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCc3ccc(F)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3S/c1-2-20-10-11-21(17-13-25(23,24)12-16(17)20)18(22)5-3-4-14-6-8-15(19)9-7-14/h6-9,16-17H,2-5,10-13H2,1H3/t16-,17+/m1/s1
• InChIKey: SFOHNIGNPMNOFG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[4-(4-fluorophenyl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[4-(4-fluorophenyl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[4-(4-fluorophenyl)butanoyl]octahydrothieno[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): 1.088525
• LogD (pH = 7.4): 1.2642897
• Log P: 1.2670614
• 摩尔折射率: 94.1405 cm^3
• 极化性: 37.579826 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5