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

• ChemBase ID: 695750
• Molecular Formular: C22H25ClF3N3O
• Molecular Mass: 439.9016096
• Monoisotopic Mass: 439.16382478
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25ClF3N3O/c1-2-27-21(30)20-11-18(14-29(20)13-15-7-9-17(23)10-8-15)28-12-16-5-3-4-6-19(16)22(24,25)26/h3-10,18,20,28H,2,11-14H2,1H3,(H,27,30)/t18-,20-/m0/s1
• InChIKey: BUCOFSYQFHCGTL-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0856534
• LogD (pH = 7.4): 2.5219722
• Log P: 4.168288
• Molar Refractivity: 112.5802 cm^3
• Polarizability: 42.885147 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: -3.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6