3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 327523
• Molecular Formular: C24H29FN2O4
• Molecular Mass: 428.4964632
• Monoisotopic Mass: 428.21113564
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N[C@@H](c2cc(OC)ccc2)C)CCC1=O
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C24H29FN2O4/c1-16(17-5-4-6-19(13-17)30-2)26-22(28)9-11-24(12-10-23(29)27-24)15-18-14-20(31-3)7-8-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,28)(H,27,29)/t16-,24?/m1/s1
• InChIKey: SNGYAJBQOOUBEB-YAOANENCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• Synonyms: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3800745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8058589
• LogD (pH = 7.4): 2.8058586
• Log P: 2.805859
• Molar Refractivity: 115.6174 cm^3
• Polarizability: 44.735542 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.26
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7