6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 440723
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H24N2O3/c1-2-24-17-5-6-18-12(8-17)7-13(19(23)20-18)11-21-14-3-4-15(21)10-16(22)9-14/h5-8,14-16,22H,2-4,9-11H2,1H3,(H,20,23)/t14-,15+,16+
• InChIKey: HRZPDFOZBINIHD-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6099342
• LogD (pH = 7.4): 0.07300379
• Log P: 1.463196
• Molar Refractivity: 94.9553 cm^3
• Polarizability: 35.93006 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.17
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4