N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide

• ChemBase ID: 549703
• Molecular Formular: C15H14F3N3O3
• Molecular Mass: 341.2851696
• Monoisotopic Mass: 341.09872598
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-6-15(24)21-5-7(2-12(21)14(23)19-6)20-13(22)8-3-10(17)11(18)4-9(8)16/h3-4,6-7,12H,2,5H2,1H3,(H,19,23)(H,20,22)/t6-,7+,12+/m1/s1
• InChIKey: TYQAPLCUVSWHAO-LTMDPNIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• Synonyms: 2,4,5-trifluoro-N-[(3R,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.046078302
• LogD (pH = 7.4): 0.038578004
• Log P: 0.046175025
• Molar Refractivity: 76.0228 cm^3
• Polarizability: 28.302322 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.63
• LOG S: -1.69
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2