N-(2,3-dihydro-1H-inden-2-yl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase ID: 516008
• Molecular Formular: C29H30N2O2
• Molecular Mass: 438.5607
• Monoisotopic Mass: 438.23072821
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC2Cc3c(C2)cccc3)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NC1Cc2c(C1)cccc2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O2/c32-27(30-26-18-24-8-4-5-9-25(24)19-26)14-16-29(17-15-28(33)31-29)20-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h1-13,26H,14-20H2,(H,30,32)(H,31,33)
• InChIKey: YDFKJAFQQABFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• Synonyms: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(2,3-dihydro-1H-inden-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5974665
• LogD (pH = 7.4): 4.597467
• Log P: 4.597467
• Molar Refractivity: 130.9268 cm^3
• Polarizability: 52.14556 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.52
• LOG S: -5.29
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7