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

• ChemBase ID: 616753
• Molecular Formular: C24H24ClN3O3S
• Molecular Mass: 469.98366
• Monoisotopic Mass: 469.12269032
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1scc(n1)c1ccccc1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H24ClN3O3S/c25-19-11-22-21(30-15-31-22)10-17(19)12-26-9-8-18-6-7-24(29)28(18)13-23-27-20(14-32-23)16-4-2-1-3-5-16/h1-5,10-11,14,18,26H,6-9,12-13,15H2
• InChIKey: NLSIWXWGVDKCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9076393
• LogD (pH = 7.4): 2.5001752
• Log P: 3.8406494
• Molar Refractivity: 123.5111 cm^3
• Polarizability: 49.711884 Å^3
• Polar Surface Area: 63.69 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: 3.86
• LOG S: -3.97
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8