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

• ChemBase ID: 600690
• Molecular Formular: C30H33FN2O3
• Molecular Mass: 488.5930232
• Monoisotopic Mass: 488.24752115
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C30H33FN2O3/c1-36-25-13-12-24(27(31)20-25)21-30(18-15-29(35)33-30)17-14-28(34)32-19-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20,26H,14-19,21H2,1H3,(H,32,34)(H,33,35)
• InChIKey: HTGLPOJPURUXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.701008
• LogD (pH = 7.4): 4.701008
• Log P: 4.7010083
• Molar Refractivity: 138.735 cm^3
• Polarizability: 53.624504 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.77
• LOG S: -5.16
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10