(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 ID: 723742
• Molecular Formular: C15H21F3N4O3S
• Molecular Mass: 394.4124496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7272784
• LogD (pH = 7.4): -1.008347
• Log P: -0.9632852
• Molar Refractivity: 87.2992 cm^3
• Polarizability: 34.134834 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -3.25
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5