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

• ChemBase ID: 643446
• Molecular Formular: C27H37FN2O4
• Molecular Mass: 472.5920832
• Monoisotopic Mass: 472.27373589
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(C23CC4CC(C2)CC(C3)(C4)O)C)CCC(=O)N1
• InChI: InChI=1S/C27H37FN2O4/c1-17(25-11-19-9-20(12-25)15-27(33,14-19)16-25)29-23(31)5-7-26(8-6-24(32)30-26)13-18-3-4-21(28)22(10-18)34-2/h3-4,10,17,19-20,33H,5-9,11-16H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: BWDJMMLPOLLMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.467033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.349739
• LogD (pH = 7.4): 2.3497393
• Log P: 2.3497396
• Molar Refractivity: 126.4082 cm^3
• Polarizability: 49.490753 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -3.96
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7