N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 689924
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCCC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-2-3-12-25(14-17-7-9-19(23)10-8-17)22(28)18-13-21(27)26(15-18)16-20-6-4-5-11-24-20/h4-11,18H,2-3,12-16H2,1H3
• InChIKey: YEPXKTUJFFMKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-butyl-N-(4-fluorobenzyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4247885
• LogD (pH = 7.4): 2.4422474
• Log P: 2.4424748
• Molar Refractivity: 105.4922 cm^3
• Polarizability: 40.626175 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.83
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8