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

• ChemBase ID: 547941
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C23H27ClN2O4/c1-28-20-5-3-2-4-16(20)9-11-26-18(6-7-23(26)27)8-10-25-14-17-12-21-22(13-19(17)24)30-15-29-21/h2-5,12-13,18,25H,6-11,14-15H2,1H3
• InChIKey: TUGUMTPAEKFNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27360758
• LogD (pH = 7.4): 1.8661215
• Log P: 3.2066045
• Molar Refractivity: 115.4297 cm^3
• Polarizability: 45.359886 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: 3.98
• LOG S: -2.85
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8