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

• ChemBase ID: 658341
• Molecular Formular: C29H33ClFN3O2
• Molecular Mass: 510.0426232
• Monoisotopic Mass: 509.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)OC)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H33ClFN3O2/c1-20-14-21(10-11-28(20)36-2)17-33-25-16-27(34(19-25)18-22-6-5-8-24(30)15-22)29(35)32-13-12-23-7-3-4-9-26(23)31/h3-11,14-15,25,27,33H,12-13,16-19H2,1-2H3,(H,32,35)/t25-,27-/m0/s1
• InChIKey: KIFMJZQDTMEYNQ-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3120236
• LogD (pH = 7.4): 3.6399097
• Log P: 5.445218
• Molar Refractivity: 142.9463 cm^3
• Polarizability: 55.411236 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.11
• LOG S: -5.75
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9