(2S,4R)-1-benzyl-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 401139
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-27-26(30)25-16-24(19-29(25)18-21-8-4-2-5-9-21)28-17-20-12-14-23(15-13-20)22-10-6-3-7-11-22/h2-15,24-25,28H,16-19H2,1H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: LUWWRFVXLPWTMH-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7402278
• LogD (pH = 7.4): 2.170041
• Log P: 3.9768126
• Molar Refractivity: 122.1893 cm^3
• Polarizability: 49.257626 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.62
• LOG S: -3.66
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7