5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 480296
• Molecular Formular: C22H22ClF3N2O4
• Molecular Mass: 470.8692896
• Monoisotopic Mass: 470.12201953
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1)OC(F)(F)F)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClF3N2O4/c23-18-10-20-19(30-13-31-20)9-15(18)11-27-8-7-16-3-6-21(29)28(16)12-14-1-4-17(5-2-14)32-22(24,25)26/h1-2,4-5,9-10,16,27H,3,6-8,11-13H2
• InChIKey: CXDFLKOKCHCLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5737339
• LogD (pH = 7.4): 3.1662517
• Log P: 4.5067263
• Molar Refractivity: 107.2818 cm^3
• Polarizability: 42.8659 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -3.73
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8