2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol

• ChemBase ID: 339108
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3nc4c(c(c3)O)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22-11-18(25-21-4-2-1-3-20(21)22)14-26-12-16-5-6-19(26)15-27(13-16)23(29)17-7-9-24-10-8-17/h1-4,7-11,16,19H,5-6,12-15H2,(H,25,28)/t16-,19-/m1/s1
• InChIKey: RRNMMUWARLLGGB-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9420071
• LogD (pH = 7.4): 2.0538898
• Log P: 2.130806
• Molar Refractivity: 110.637 cm^3
• Polarizability: 43.880703 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.4
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3