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

• ChemBase ID: 820526
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H24N2O2/c1-12-3-6-17-15(7-12)8-16(19(22)20-17)11-21-9-13-4-5-14(10-21)18(13)23-2/h3,6-8,13-14,18H,4-5,9-11H2,1-2H3,(H,20,22)/t13-,14+,18+
• InChIKey: IGLFCEOBTGXFJK-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32136932
• LogD (pH = 7.4): 1.4507465
• Log P: 2.3901968
• Molar Refractivity: 93.6851 cm^3
• Polarizability: 35.250557 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.87
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3