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

• ChemBase ID: 441217
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-19-9-22-16(7-18(19)25)12-23-10-14-4-5-17(23)13-24(11-14)20(26)15-3-2-6-21-8-15/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,25)/t14-,17-/m1/s1
• InChIKey: RWEOZEJBMHUJDR-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.415871
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0022293748
• LogD (pH = 7.4): 0.5765714
• Log P: 0.5978075
• Molar Refractivity: 101.022 cm^3
• Polarizability: 38.89601 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.92
• LOG S: -1.56
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4