(1S,2R)-2-{[(6-ethoxyquinolin-2-yl)methyl](methyl)amino}cyclohexan-1-ol

• ChemBase ID: 703752
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C19H26N2O2/c1-3-23-16-10-11-17-14(12-16)8-9-15(20-17)13-21(2)18-6-4-5-7-19(18)22/h8-12,18-19,22H,3-7,13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: VOZBFNJOLMGBPC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{[(6-ethoxyquinolin-2-yl)methyl](methyl)amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-{[(6-ethoxyquinolin-2-yl)methyl](methyl)amino}cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[[(6-ethoxyquinolin-2-yl)methyl](methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27747828
• LogD (pH = 7.4): 2.0414248
• Log P: 3.0772727
• Molar Refractivity: 91.5873 cm^3
• Polarizability: 37.480778 Å^3
• Polar Surface Area: 45.59 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: 3.01
• LOG S: -3.06
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5