1-[(2-chlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 421170
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(Cc2c(Cl)cccc2)C(=O)CCC1CCNCC
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2O/c1-2-17-10-9-13-7-8-15(19)18(13)11-12-5-3-4-6-14(12)16/h3-6,13,17H,2,7-11H2,1H3
• InChIKey: HHZUAGDFJFRFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-chlorobenzyl)-5-[2-(ethylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.146468
• LogD (pH = 7.4): -0.6794795
• Log P: 2.0847158
• Molar Refractivity: 78.5806 cm^3
• Polarizability: 30.76931 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -1.75
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4