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

• ChemBase ID: 418039
• Molecular Formular: C26H26ClF3N4O
• Molecular Mass: 502.9590496
• Monoisotopic Mass: 502.17472381
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H26ClF3N4O/c27-21-8-3-5-18(11-21)16-34-17-22(32-15-20-7-1-2-9-23(20)26(28,29)30)12-24(34)25(35)33-14-19-6-4-10-31-13-19/h1-11,13,22,24,32H,12,14-17H2,(H,33,35)/t22-,24-/m0/s1
• InChIKey: CAYCZYZJGTYCKQ-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.254796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.166436
• LogD (pH = 7.4): 2.6711497
• Log P: 4.318281
• Molar Refractivity: 130.2873 cm^3
• Polarizability: 49.712326 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.72
• LOG S: -4.2
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8