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

• ChemBase ID: 864029
• Molecular Formular: C25H26F3N3O
• Molecular Mass: 441.4886496
• Monoisotopic Mass: 441.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O/c1-29-24(32)23-13-20(30-14-18-8-3-5-12-22(18)25(26,27)28)16-31(23)15-19-10-6-9-17-7-2-4-11-21(17)19/h2-12,20,23,30H,13-16H2,1H3,(H,29,32)/t20-,23-/m0/s1
• InChIKey: IQGGREPBNQGWAN-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86427593
• LogD (pH = 7.4): 2.5306478
• Log P: 4.1969123
• Molar Refractivity: 119.477 cm^3
• Polarizability: 46.572697 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: 4.79
• LOG S: -3.63
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6