3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-2-yl)propan-2-yl]propanamide

• ChemBase ID: 340529
• Molecular Formular: C23H28FN3O3
• Molecular Mass: 413.4851232
• Monoisotopic Mass: 413.21146999
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(Cc2ncccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(Cc2ccccn2)C)CCC(=O)N1
• InChI: InChI=1S/C23H28FN3O3/c1-16(13-18-5-3-4-12-25-18)26-21(28)8-10-23(11-9-22(29)27-23)15-17-6-7-19(30-2)14-20(17)24/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: NNZGOLDJTZDNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-2-yl)propan-2-yl]propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.1745 cm^3
• Polarizability: 43.162598 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.360045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0210624
• LogD (pH = 7.4): 2.0637674
• Log P: 2.0643425

供应商提供(Chembridge)

• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.9