5-[3-(azocan-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 317554
• Molecular Formular: C21H29FN2O2
• Molecular Mass: 360.4655632
• Monoisotopic Mass: 360.2213064
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N2CCCCCCC2)CCC1=O
• Canonical SMILES: O=C(N1CCCCCCC1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O2/c22-18-8-6-17(7-9-18)16-21(12-10-19(25)23-21)13-11-20(26)24-14-4-2-1-3-5-15-24/h6-9H,1-5,10-16H2,(H,23,25)
• InChIKey: NOVJWCDJHCZYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(azocan-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(azocan-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(1-azocanyl)-3-oxopropyl]-5-(4-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9433322
• LogD (pH = 7.4): 2.943333
• Log P: 2.943333
• Molar Refractivity: 99.9003 cm^3
• Polarizability: 38.57281 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -2.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5