6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase ID: 631543
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H27N3O2/c26-22(18-4-6-21-17(12-18)2-1-9-23-21)25-14-16-3-5-20(25)15-24(13-16)19-7-10-27-11-8-19/h1-2,4,6,9,12,16,19-20H,3,5,7-8,10-11,13-15H2/t16-,20+/m0/s1
• InChIKey: AXQYJSCHYXAASB-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC Traditional name: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• Synonyms: 6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.469535
• LogD (pH = 7.4): 0.061208926
• Log P: 1.8072847
• Molar Refractivity: 105.1981 cm^3
• Polarizability: 41.91545 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.35
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2