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

• ChemBase ID: 721374
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCc1ccccc1
• Canonical SMILES: O=C1CCC(N1CCc1ccccc1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN2O3/c23-19-13-21-20(27-15-28-21)12-17(19)14-24-10-8-18-6-7-22(26)25(18)11-9-16-4-2-1-3-5-16/h1-5,12-13,18,24H,6-11,14-15H2
• InChIKey: KOYGLJGVSMRCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43127885
• LogD (pH = 7.4): 2.0237927
• Log P: 3.3642757
• Molar Refractivity: 108.9665 cm^3
• Polarizability: 42.831474 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -2.98
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8