methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 861159
• Molecular Formular: C24H27F3N2O3
• Molecular Mass: 448.4779896
• Monoisotopic Mass: 448.19737739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H27F3N2O3/c1-16-7-9-17(10-8-16)11-12-22(30)28-19-13-21(23(31)32-2)29(15-19)14-18-5-3-4-6-20(18)24(25,26)27/h3-10,19,21H,11-15H2,1-2H3,(H,28,30)/t19-,21-/m0/s1
• InChIKey: HGLRKUWXRARDDT-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[3-(4-methylphenyl)propanoyl]amino}-1-[2-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2450266
• LogD (pH = 7.4): 4.388545
• Log P: 4.3907194
• Molar Refractivity: 115.4977 cm^3
• Polarizability: 43.880642 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -5.36
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7