(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 847892
• Molecular Formular: C23H26F3N3O
• Molecular Mass: 417.4672496
• Monoisotopic Mass: 417.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O/c1-27-22(30)21-12-19(28-13-15-6-8-18(9-7-15)23(24,25)26)14-29(21)20-10-16-4-2-3-5-17(16)11-20/h2-9,19-21,28H,10-14H2,1H3,(H,27,30)/t19-,21+/m1/s1
• InChIKey: VZPYWFIIVQQRFF-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.714894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17259777
• LogD (pH = 7.4): 1.8418721
• Log P: 3.5957525
• Molar Refractivity: 110.7616 cm^3
• Polarizability: 41.935516 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -4.31
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5