2-[(4aR,7aS)-6,6-dioxo-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 653115
• 分子式: C14H22F3N3O4S
• 平均质量: 385.4023896
• 单一同位素质量: 385.12831186
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H22F3N3O4S/c1-18(2)13(22)7-19-5-6-20(12(21)3-4-14(15,16)17)11-9-25(23,24)8-10(11)19/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: WFHSURKMITTXQK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-4-(4,4,4-trifluorobutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(4,4,4-trifluorobutanoyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5118465
• LogD (pH = 7.4): -1.5023887
• Log P: -1.5022668
• 摩尔折射率: 82.963 cm^3
• 极化性: 32.772907 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.23
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5