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

• ChemBase ID: 749382
• Molecular Formular: C25H26ClN3O3S
• Molecular Mass: 484.01024
• Monoisotopic Mass: 483.13834039
• SMILES: n1c(csc1CCN1C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)c1ccccc1
• Canonical SMILES: O=C1CCC(N1CCc1scc(n1)c1ccccc1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H26ClN3O3S/c26-20-13-23-22(31-16-32-23)12-18(20)14-27-10-8-19-6-7-25(30)29(19)11-9-24-28-21(15-33-24)17-4-2-1-3-5-17/h1-5,12-13,15,19,27H,6-11,14,16H2
• InChIKey: WUOHRMHJXFDGDO-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-phenyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1446291
• LogD (pH = 7.4): 2.7371788
• Log P: 4.077662
• Molar Refractivity: 128.2105 cm^3
• Polarizability: 51.551224 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 4.22
• LOG S: -4.41