(1R,3S,5S)-8-(2,7-dimethylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 352711
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)nc2c1ccc(c2)C
• InChI: InChI=1S/C19H22N2O2/c1-11-3-6-16-17(8-12(2)20-18(16)7-11)19(23)21-13-4-5-14(21)10-15(22)9-13/h3,6-8,13-15,22H,4-5,9-10H2,1-2H3/t13-,14+,15+
• InChIKey: DJGLVQUQHQDDFQ-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(2,7-dimethylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-(2,7-dimethylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[(2,7-dimethylquinolin-4-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9079905
• LogD (pH = 7.4): 1.91696
• Log P: 1.9170756
• Molar Refractivity: 89.0895 cm^3
• Polarizability: 35.36297 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.58
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1