(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 723742
• 分子式: C15H21F3N4O3S
• 平均质量: 394.4124496
• 单一同位素质量: 394.12864621
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)CCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O3S/c1-10-11(20-9-19-10)6-21-4-5-22(14(23)2-3-15(16,17)18)13-8-26(24,25)7-12(13)21/h9,12-13H,2-8H2,1H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: QEIIMSPURRKRGD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(4,4,4-trifluorobutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7272784
• LogD (pH = 7.4): -1.008347
• Log P: -0.9632852
• 摩尔折射率: 87.2992 cm^3
• 极化性: 34.134834 Å^3
• 极化表面积: 86.37 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: 1
• Log P: -0.16
• LOG S: -3.25
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5