5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-[2-(propan-2-yloxy)ethyl]pyrrolidin-2-one

• ChemBase ID: 321781
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: N1(C(=O)CCC1CCNCc1cc(F)ccc1)CCOC(C)C
• Canonical SMILES: CC(OCCN1C(CCNCc2cccc(c2)F)CCC1=O)C
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)23-11-10-21-17(6-7-18(21)22)8-9-20-13-15-4-3-5-16(19)12-15/h3-5,12,14,17,20H,6-11,13H2,1-2H3
• InChIKey: AABMWCJOMFHZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-[2-(propan-2-yloxy)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-(2-isopropoxyethyl)pyrrolidin-2-one
• Synonyms: 5-{2-[(3-fluorobenzyl)amino]ethyl}-1-(2-isopropoxyethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1666839
• LogD (pH = 7.4): -0.007660801
• Log P: 1.9929727
• Molar Refractivity: 89.4545 cm^3
• Polarizability: 34.780148 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -2.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8