(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(4-phenylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 659190
• Molecular Formular: C28H32ClN3O
• Molecular Mass: 462.02618
• Monoisotopic Mass: 461.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C28H32ClN3O/c1-20(2)31-28(33)27-16-26(19-32(27)18-22-7-6-10-25(29)15-22)30-17-21-11-13-24(14-12-21)23-8-4-3-5-9-23/h3-15,20,26-27,30H,16-19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: UMBUYPGYFZHYJM-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(4-phenylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-biphenylylmethyl)amino]-1-(3-chlorobenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.21693
• LogD (pH = 7.4): 3.552777
• Log P: 5.3542404
• Molar Refractivity: 136.1615 cm^3
• Polarizability: 54.73859 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.18
• LOG S: -5.25
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7