(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 436305
• Molecular Formular: C25H31F4N3O
• Molecular Mass: 465.5267528
• Monoisotopic Mass: 465.24032551
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C25H31F4N3O/c1-17(2)15-32-16-21(31-14-18-7-9-20(10-8-18)25(27,28)29)13-23(32)24(33)30-12-11-19-5-3-4-6-22(19)26/h3-10,17,21,23,31H,11-16H2,1-2H3,(H,30,33)/t21-,23+/m1/s1
• InChIKey: KHJSBKSJNJYGMK-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3911344
• LogD (pH = 7.4): 3.1208918
• Log P: 4.883102
• Molar Refractivity: 121.7424 cm^3
• Polarizability: 46.19241 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.66
• LOG S: -5.49
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8