(2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 606141
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c1(nc2c(cc1CN1[C@H](C(=O)N)CCC1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C22H22ClN3O2/c1-28-20-7-3-2-5-17(20)21-15(13-26-10-4-6-19(26)22(24)27)11-14-8-9-16(23)12-18(14)25-21/h2-3,5,7-9,11-12,19H,4,6,10,13H2,1H3,(H2,24,27)/t19-/m0/s1
• InChIKey: NZZLDENOJKPMJO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6641629
• LogD (pH = 7.4): 3.3680174
• Log P: 3.840541
• Molar Refractivity: 109.7473 cm^3
• Polarizability: 45.35504 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.22
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5