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

• ChemBase ID: 734283
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)(C3)O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O3/c25-19-3-1-15(2-4-19)11-23(8-6-21(29)27-23)7-5-20(28)26-22-17-9-16-10-18(22)14-24(30,12-16)13-17/h1-4,16-18,22,30H,5-14H2,(H,26,28)(H,27,29)
• InChIKey: IRZZJTHBFUXJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.840748
• LogD (pH = 7.4): 1.8407485
• Log P: 1.8407488
• Molar Refractivity: 110.7919 cm^3
• Polarizability: 43.28339 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.37
• LOG S: -3.5
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6