(2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 525095
• Molecular Formular: C24H32FN3O
• Molecular Mass: 397.5287832
• Monoisotopic Mass: 397.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1)C
• InChI: InChI=1S/C24H32FN3O/c1-18(2)16-28-17-21(27-15-19-8-4-3-5-9-19)14-23(28)24(29)26-13-12-20-10-6-7-11-22(20)25/h3-11,18,21,23,27H,12-17H2,1-2H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: PPQBJVWJNSXKQR-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47033566
• LogD (pH = 7.4): 2.1211584
• Log P: 4.0052533
• Molar Refractivity: 115.7687 cm^3
• Polarizability: 45.20483 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.78
• LOG S: -3.98
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8