(4aR,7aS)-1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 565257
• Molecular Formular: C12H17F3N4O3S
• Molecular Mass: 354.3485896
• Monoisotopic Mass: 354.09734608
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(no1)C(F)(F)F)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O3S/c1-2-18-3-4-19(9-7-23(20,21)6-8(9)18)5-10-16-11(17-22-10)12(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: XKGKKMWTGVCBTE-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.06124669
• LogD (pH = 7.4): 0.4707425
• Log P: 0.47951266
• Molar Refractivity: 75.9193 cm^3
• Polarizability: 29.244194 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.54
• LOG S: -1.24
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4