1-tert-butyl-4-({[(6-chloroquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 830158
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: N1(C(=O)CC(C1)CN(Cc1nc2c(cc(cc2)Cl)cc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)ccc(c2)Cl)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C20H26ClN3O/c1-20(2,3)24-12-14(9-19(24)25)11-23(4)13-17-7-5-15-10-16(21)6-8-18(15)22-17/h5-8,10,14H,9,11-13H2,1-4H3
• InChIKey: LWRZWLXBJMYDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-({[(6-chloroquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-({[(6-chloroquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[[(6-chloroquinolin-2-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29703245
• LogD (pH = 7.4): 2.071133
• Log P: 2.9442682
• Molar Refractivity: 101.805 cm^3
• Polarizability: 41.072945 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.49
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5