1-[(2-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 321629
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1c(C)cccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccccc1C
• InChI: InChI=1S/C17H24N2O/c1-3-11-18-12-10-16-8-9-17(20)19(16)13-15-7-5-4-6-14(15)2/h3-7,16,18H,1,8-13H2,2H3
• InChIKey: USMKVCQZPPRHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-(2-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82385075
• LogD (pH = 7.4): 0.15040728
• Log P: 2.3685346
• Molar Refractivity: 83.2311 cm^3
• Polarizability: 32.29177 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -1.77
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7