1-(2,3-dihydro-1H-inden-2-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 864994
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1(C2Cc3c(C2)cccc3)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27FN2O2/c24-19-5-8-22(9-6-19)28-14-13-25-12-11-20-7-10-23(27)26(20)21-15-17-3-1-2-4-18(17)16-21/h1-6,8-9,20-21,25H,7,10-16H2
• InChIKey: PFZNSEKRZNVZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12571862
• LogD (pH = 7.4): 1.2192509
• Log P: 3.2989316
• Molar Refractivity: 107.5306 cm^3
• Polarizability: 41.78007 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.8
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8