(2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 452363
• Molecular Formular: C22H25ClF3N3O
• Molecular Mass: 439.9016096
• Monoisotopic Mass: 439.16382478
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25ClF3N3O/c1-2-27-21(30)20-11-19(14-29(20)13-16-6-4-8-18(23)10-16)28-12-15-5-3-7-17(9-15)22(24,25)26/h3-10,19-20,28H,2,11-14H2,1H3,(H,27,30)/t19-,20-/m0/s1
• InChIKey: GQCSDBWBGZRIND-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-N-ethyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.028181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0671458
• LogD (pH = 7.4): 2.4748592
• Log P: 4.168288
• Molar Refractivity: 112.5802 cm^3
• Polarizability: 42.885715 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: 4.86
• LOG S: -4.55
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6