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

• ChemBase ID: 421503
• Molecular Formular: C17H17F3N2O4
• Molecular Mass: 370.3230896
• Monoisotopic Mass: 370.11404169
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@H]2C(=O)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@@H]2c1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C17H17F3N2O4/c1-3-22-14(23)10-11(15(22)24)13(16(25)26-2)21-12(10)8-5-4-6-9(7-8)17(18,19)20/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
• InChIKey: MOAGOZMINUSQFZ-YVECIDJPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9882273
• LogD (pH = 7.4): 1.4432558
• Log P: 1.4536407
• Molar Refractivity: 83.6514 cm^3
• Polarizability: 32.133698 Å^3
• Polar Surface Area: 75.71 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: 1.9
• LOG S: -3.52
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4