3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase ID: 699824
• Molecular Formular: C32H31N3O2
• Molecular Mass: 489.60744
• Monoisotopic Mass: 489.24162725
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C32H31N3O2/c36-29(34-31(27-9-5-2-6-10-27)28-17-21-33-22-18-28)15-19-32(20-16-30(37)35-32)23-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1-14,17-18,21-22,31H,15-16,19-20,23H2,(H,34,36)(H,35,37)
• InChIKey: YJHXOYYHMUNUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide
• Synonyms: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[phenyl(4-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3096485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.669433
• LogD (pH = 7.4): 4.7741547
• Log P: 4.7757177
• Molar Refractivity: 145.3179 cm^3
• Polarizability: 57.888428 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.35
• LOG S: -5.58
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9