8-chloro-2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}quinolin-4-ol

• ChemBase ID: 549612
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H19ClN2O2/c1-10-7-19(8-11(2)21-10)9-12-6-15(20)13-4-3-5-14(17)16(13)18-12/h3-6,10-11H,7-9H2,1-2H3,(H,18,20)/t10-,11+
• InChIKey: JYJBSZQXWGYJDG-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.900589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9113457
• LogD (pH = 7.4): 3.0650108
• Log P: 3.068898
• Molar Refractivity: 82.6976 cm^3
• Polarizability: 33.809326 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -2.77