(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 423417
• Molecular Formular: C23H27ClF3N3O
• Molecular Mass: 453.9281896
• Monoisotopic Mass: 453.17947484
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H27ClF3N3O/c1-15(2)29-22(31)21-11-18(14-30(21)13-17-8-4-6-10-20(17)24)28-12-16-7-3-5-9-19(16)23(25,26)27/h3-10,15,18,21,28H,11-14H2,1-2H3,(H,29,31)/t18-,21-/m0/s1
• InChIKey: BVPUQBUWUKHWIL-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-isopropyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-N-isopropyl-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4989995
• LogD (pH = 7.4): 2.9383545
• Log P: 4.584863
• Molar Refractivity: 116.999 cm^3
• Polarizability: 44.718246 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.17
• LOG S: -3.89
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6