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

• ChemBase ID: 833390
• Molecular Formular: C23H29F2N3O
• Molecular Mass: 401.4926664
• Monoisotopic Mass: 401.227869
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)F)NCCc1ccccc1F
• InChI: InChI=1S/C23H29F2N3O/c1-16(2)28-15-20(27-14-17-7-9-19(24)10-8-17)13-22(28)23(29)26-12-11-18-5-3-4-6-21(18)25/h3-10,16,20,22,27H,11-15H2,1-2H3,(H,26,29)/t20-,22+/m1/s1
• InChIKey: XDQGZZZBRAJUPA-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-fluorophenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-fluorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38280344
• LogD (pH = 7.4): 1.9904339
• Log P: 3.6770353
• Molar Refractivity: 111.4083 cm^3
• Polarizability: 43.015205 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.3
• LOG S: -3.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7