(2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 554039
• Molecular Formular: C29H34ClFN4O
• Molecular Mass: 509.0578632
• Monoisotopic Mass: 508.24051763
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C29H34ClFN4O/c1-34(2)26-12-10-21(11-13-26)18-33-25-17-28(35(20-25)19-22-6-5-8-24(30)16-22)29(36)32-15-14-23-7-3-4-9-27(23)31/h3-13,16,25,28,33H,14-15,17-20H2,1-2H3,(H,32,36)/t25-,28-/m0/s1
• InChIKey: FLGBZALBWKKGAT-LSYYVWMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9885643
• LogD (pH = 7.4): 3.2428813
• Log P: 5.197512
• Molar Refractivity: 145.8705 cm^3
• Polarizability: 55.950634 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.85
• LOG S: -6.01
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9