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

• ChemBase编号: 441419
• 分子式: C14H24F3N3O3S
• 平均质量: 371.4188696
• 单一同位素质量: 371.1490473
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCCC(F)(F)F
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCC(F)(F)F
• InChI: InChI=1S/C14H24F3N3O3S/c1-18(2)13(21)8-20-7-6-19(5-3-4-14(15,16)17)11-9-24(22,23)10-12(11)20/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: BCLHTWFIAIHTNB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(4,4,4-trifluorobutyl)-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-trifluorobutyl)-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-trifluorobutyl)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): -0.89960575
• LogD (pH = 7.4): -0.5570684
• Log P: -0.55036664
• 摩尔折射率: 83.3375 cm^3
• 极化性: 32.939533 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.98
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6