2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase ID: 487841
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c12c(nc(cc1O)CNC[C@@H]1[C@@](O)(C)CCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC[C@H]1CCCC[C@@]1(C)O
• InChI: InChI=1S/C19H26N2O2/c1-13-6-7-17-16(9-13)18(22)10-15(21-17)12-20-11-14-5-3-4-8-19(14,2)23/h6-7,9-10,14,20,23H,3-5,8,11-12H2,1-2H3,(H,21,22)/t14-,19-/m1/s1
• InChIKey: MNLDXDAMHKRPGF-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• Synonyms: 2-[({[(1R*,2R*)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36731294
• LogD (pH = 7.4): 2.0845568
• Log P: 2.9278207
• Molar Refractivity: 91.6811 cm^3
• Polarizability: 37.326996 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.59
• LOG S: -3.55
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4