(3R)-1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 715017
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1C[C@@H](CC1)O)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CC[C@H](C1)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-26-19-7-4-15-10-16(12-24-9-8-18(25)13-24)21(23-20(15)11-19)14-2-5-17(22)6-3-14/h2-7,10-11,18,25H,8-9,12-13H2,1H3/t18-/m1/s1
• InChIKey: FXIJHRGKNQWHCG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3R)-1-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.7
• Polar Surface Area: 45.59 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.846695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6479742
• LogD (pH = 7.4): 2.2750187
• Log P: 3.8098462
• Molar Refractivity: 103.4131 cm^3
• Polarizability: 42.933315 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4