2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase ID: 689104
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12c(nc(cc1O)CN1CC(CC1)(CN(C)C)O)c(cc(c2)C)C
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-7-14(2)18-16(8-13)17(23)9-15(20-18)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)
• InChIKey: MDAQSKONVNWXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• Synonyms: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7201855
• LogD (pH = 7.4): 0.14017354
• Log P: 1.6238458
• Molar Refractivity: 96.8307 cm^3
• Polarizability: 38.76985 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -2.47
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4