N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]but-2-ynamide

• ChemBase ID: 577453
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)CC(C1)NC(=O)C#CC)CC1CCCCC1
• Canonical SMILES: CC#CC(=O)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C15H22N2O2/c1-2-6-14(18)16-13-9-15(19)17(11-13)10-12-7-4-3-5-8-12/h12-13H,3-5,7-11H2,1H3,(H,16,18)
• InChIKey: LCNJTTWTHWIAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]but-2-ynamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]but-2-ynamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-butynamide

CALCULATED PROPERTIES

JChem

• Log P: 1.7930642
• Molar Refractivity: 73.8495 cm^3
• Polarizability: 28.228235 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.539929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7930641
• LogD (pH = 7.4): 1.7930642

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.1
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1