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

• ChemBase ID: 415472
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: N1(C(=O)CCC1CCNCC)Cc1c(ccc(c1)F)C
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cc(F)ccc1C
• InChI: InChI=1S/C16H23FN2O/c1-3-18-9-8-15-6-7-16(20)19(15)11-13-10-14(17)5-4-12(13)2/h4-5,10,15,18H,3,6-9,11H2,1-2H3
• InChIKey: JSRFMOGXNGZJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0943894
• LogD (pH = 7.4): -0.6274008
• Log P: 2.1367946
• Molar Refractivity: 79.0334 cm^3
• Polarizability: 30.320953 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: 2.24
• LOG S: -1.89
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4