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

• ChemBase ID: 336885
• Molecular Formular: C22H24ClFN2O3
• Molecular Mass: 418.8889632
• Monoisotopic Mass: 418.14594854
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C22H24ClFN2O3/c23-19-12-21-20(28-14-29-21)11-16(19)13-25-9-7-18-5-6-22(27)26(18)10-8-15-1-3-17(24)4-2-15/h1-4,11-12,18,25H,5-10,13-14H2
• InChIKey: IAEUTGPQXMPGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 4.21
• LOG S: -3.34
• Polar Surface Area: 50.8 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57398075
• LogD (pH = 7.4): 2.1664946
• Log P: 3.5069778
• Molar Refractivity: 109.1829 cm^3
• Polarizability: 42.52412 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8