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

• ChemBase ID: 522986
• Molecular Formular: C22H25ClN2O4
• Molecular Mass: 416.8979
• Monoisotopic Mass: 416.15028497
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C22H25ClN2O4/c1-27-18-4-2-3-15(9-18)13-25-17(5-6-22(25)26)7-8-24-12-16-10-20-21(11-19(16)23)29-14-28-20/h2-4,9-11,17,24H,5-8,12-14H2,1H3
• InChIKey: DEFRAKHAPCZYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.015048981
• LogD (pH = 7.4): 1.5774689
• Log P: 2.9179432
• Molar Refractivity: 110.6747 cm^3
• Polarizability: 43.520554 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -2.45
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7