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

• ChemBase ID: 424787
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: N1(C(=O)CCC1CCNCC=C)CCc1sccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1CCc1cccs1
• InChI: InChI=1S/C15H22N2OS/c1-2-9-16-10-7-13-5-6-15(18)17(13)11-8-14-4-3-12-19-14/h2-4,12-13,16H,1,5-11H2
• InChIKey: IHNHFFAKFMYWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1357306
• LogD (pH = 7.4): -0.16147971
• Log P: 2.0566556
• Molar Refractivity: 79.9452 cm^3
• Polarizability: 30.99735 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -1.86
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8