methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 563116
• Molecular Formular: C16H15F3N2O4
• Molecular Mass: 356.2965096
• Monoisotopic Mass: 356.09839163
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)[C@@H](N[C@@H]2c1c(cc(c(c1)F)F)F)C(=O)OC
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@@H]2c1cc(F)c(cc1F)F)C(=O)OC
• InChI: InChI=1S/C16H15F3N2O4/c1-3-21-14(22)10-11(15(21)23)13(16(24)25-2)20-12(10)6-4-8(18)9(19)5-7(6)17/h4-5,10-13,20H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
• InChIKey: WXQLPGIUEUZWDR-YVECIDJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8958626
• LogD (pH = 7.4): 1.0023563
• Log P: 1.003898
• Molar Refractivity: 78.3269 cm^3
• Polarizability: 30.243769 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.97
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4