(2S)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 782849
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(c(c2)OC)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN3CCC[C@H]3C(=O)N)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-29-20-11-15-9-16(13-27-8-4-7-19(27)23(25)28)22(14-5-3-6-17(24)10-14)26-18(15)12-21(20)30-2/h3,5-6,9-12,19H,4,7-8,13H2,1-2H3,(H2,25,28)/t19-/m0/s1
• InChIKey: HTRITWSIFFUKIG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3985394
• LogD (pH = 7.4): 3.1310952
• Log P: 3.6828694
• Molar Refractivity: 116.2105 cm^3
• Polarizability: 47.846092 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.78
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6