N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 336313
• Molecular Formular: C29H37FN2O3
• Molecular Mass: 480.6140832
• Monoisotopic Mass: 480.27882127
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C29H37FN2O3/c1-27(2)21-28(17-19-35-27,23-6-4-3-5-7-23)16-18-31-25(33)12-14-29(15-13-26(34)32-29)20-22-8-10-24(30)11-9-22/h3-11H,12-21H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: FZFYDGBOFHYIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8995578
• LogD (pH = 7.4): 3.8995578
• Log P: 3.899558
• Molar Refractivity: 135.2582 cm^3
• Polarizability: 52.53064 Å^3
• Polar Surface Area: 67.43 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: 4.02
• LOG S: -4.83
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9