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

• ChemBase ID: 531471
• Molecular Formular: C25H25ClN2O3
• Molecular Mass: 436.9306
• Monoisotopic Mass: 436.15537035
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(N1Cc1cccc2c1cccc2)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H25ClN2O3/c26-22-13-24-23(30-16-31-24)12-19(22)14-27-11-10-20-8-9-25(29)28(20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,27H,8-11,14-16H2
• InChIKey: UJIXQSHLCGGCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.132099
• LogD (pH = 7.4): 2.7246168
• Log P: 4.065091
• Molar Refractivity: 120.6617 cm^3
• Polarizability: 48.48617 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -3.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7