2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase ID: 789341
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H28N4O/c1-16-22(17(2)28-25-16)15-26-11-18-7-10-21(14-26)27(12-18)13-20-9-8-19-5-3-4-6-23(19)24-20/h3-6,8-9,18,21H,7,10-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: SYTPDZRPRHRHPA-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC Traditional name: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• Synonyms: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.067651615
• LogD (pH = 7.4): 1.6411057
• Log P: 2.9909248
• Molar Refractivity: 111.6671 cm^3
• Polarizability: 44.24115 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -2.83
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4