(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 586522
• Molecular Formular: C20H22ClF2N3O
• Molecular Mass: 393.8579864
• Monoisotopic Mass: 393.14194646
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(ccc(c1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-17(25-10-14-8-16(22)6-7-18(14)23)12-26(19)11-13-2-4-15(21)5-3-13/h2-8,17,19,25H,9-12H2,1H3,(H,24,27)/t17-,19-/m0/s1
• InChIKey: QKHVEIDKQCAJLZ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5443221
• LogD (pH = 7.4): 2.2729201
• Log P: 3.2190359
• Molar Refractivity: 102.2907 cm^3
• Polarizability: 39.40167 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.74
• LOG S: -3.14
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6