N-(2,2-diphenylethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 338926
• Molecular Formular: C29H31FN2O3
• Molecular Mass: 474.5664432
• Monoisotopic Mass: 474.23187108
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC(=O)N1)F
• InChI: InChI=1S/C29H31FN2O3/c1-35-24-12-13-26(30)23(18-24)19-29(17-15-28(34)32-29)16-14-27(33)31-20-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19-20H2,1H3,(H,31,33)(H,32,34)
• InChIKey: YVZCBPSBBHSQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diphenylethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(2,2-diphenylethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,2-diphenylethyl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.334393
• LogD (pH = 7.4): 4.334393
• Log P: 4.3343935
• Molar Refractivity: 134.057 cm^3
• Polarizability: 51.7827 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.39
• LOG S: -4.77
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9