5-{[1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 454378
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C(=O)C=C(C)C)CC(Cc2c[nH]c(=O)cc2)CC1
• Canonical SMILES: CC(=CC(=O)N1CCC(C1)Cc1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C15H20N2O2/c1-11(2)7-15(19)17-6-5-13(10-17)8-12-3-4-14(18)16-9-12/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,16,18)
• InChIKey: JEUUVFPPKAHQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{[1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]methyl}-1H-pyridin-2-one
• Synonyms: 5-{[1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Polarizability: 28.591713 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.642125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92605066
• LogD (pH = 7.4): 0.9260299
• Log P: 0.926052
• Molar Refractivity: 76.7992 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 0.48
• LOG S: -1.51