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

• ChemBase ID: 392017
• Molecular Formular: C25H33FN2O4
• Molecular Mass: 444.5389232
• Monoisotopic Mass: 444.24243577
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC23CC4CC(C2)CC(C3)(C4)O)CCC(=O)N1
• InChI: InChI=1S/C25H33FN2O4/c1-32-20-9-16(2-3-19(20)26)10-23(6-4-21(29)27-23)7-5-22(30)28-24-11-17-8-18(12-24)14-25(31,13-17)15-24/h2-3,9,17-18,31H,4-8,10-15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: NJNORIOEKFEVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583488
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5258865
• LogD (pH = 7.4): 1.5258871
• Log P: 1.5258874
• Molar Refractivity: 117.3781 cm^3
• Polarizability: 45.822758 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -3.84
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6