N-(2,2-diphenylethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 371390
• Molecular Formular: C29H31FN2O3
• Molecular Mass: 474.5664432
• Monoisotopic Mass: 474.23187108
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C29H31FN2O3/c1-35-26-18-21(12-13-25(26)30)19-29(17-15-28(34)32-29)16-14-27(33)31-20-24(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,24H,14-17,19-20H2,1H3,(H,31,33)(H,32,34)
• InChIKey: RCXJHDANBVGHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diphenylethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(2,2-diphenylethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,2-diphenylethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555337
• 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: 51.783325 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: 4.19
• LOG S: -4.97
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9