N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 701768
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-4-19(11-14-5-7-18-8-6-14)17(22)15-9-16(21)20(12-15)10-13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
• InChIKey: CIEKBWFFCNWPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-isobutyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -2.03
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 85.8046 cm^3
• Polarizability: 33.214436 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6614361
• LogD (pH = 7.4): 0.76942044
• Log P: 0.7710401