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

• ChemBase ID: 672223
• Molecular Formular: C26H26ClF3N4O
• Molecular Mass: 502.9590496
• Monoisotopic Mass: 502.17472381
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C26H26ClF3N4O/c27-22-8-6-18(7-9-22)16-34-17-23(32-14-19-3-1-5-21(11-19)26(28,29)30)12-24(34)25(35)33-15-20-4-2-10-31-13-20/h1-11,13,23-24,32H,12,14-17H2,(H,33,35)/t23-,24-/m0/s1
• InChIKey: UNZZSYXGNXMXIG-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1507941
• LogD (pH = 7.4): 2.6241863
• Log P: 4.318281
• Molar Refractivity: 130.2873 cm^3
• Polarizability: 49.71173 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: -5.25
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8