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

• ChemBase ID: 589356
• Molecular Formular: C21H23ClF3N3O
• Molecular Mass: 425.8750296
• Monoisotopic Mass: 425.14817471
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23ClF3N3O/c1-26-20(29)19-10-17(13-28(19)12-14-5-4-7-16(22)9-14)27-11-15-6-2-3-8-18(15)21(23,24)25/h2-9,17,19,27H,10-13H2,1H3,(H,26,29)/t17-,19-/m0/s1
• InChIKey: WFBJEWBLEGRTNR-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7297843
• LogD (pH = 7.4): 2.1652198
• Log P: 3.8114803
• Molar Refractivity: 107.8316 cm^3
• Polarizability: 41.05833 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.33
• LOG S: -2.95
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6