3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 447578
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H22N2O2/c1-11-2-3-12-7-13(18(22)19-17(12)6-11)10-20-14-4-5-15(20)9-16(21)8-14/h2-3,6-7,14-16,21H,4-5,8-10H2,1H3,(H,19,22)/t14-,15+,16+
• InChIKey: CHYBUMJDGSURHY-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-methyl-1H-quinolin-2-one
• Synonyms: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3820829
• LogD (pH = 7.4): 0.24618785
• Log P: 1.7774808
• Molar Refractivity: 88.7847 cm^3
• Polarizability: 33.33475 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -2.89
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2