2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase ID: 544973
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)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)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-28-23-11-24-19(10-22(23)27)14-25-12-16-6-7-20(25)15-26(13-16)21-8-17-4-2-3-5-18(17)9-21/h2-5,10-11,16,20-21H,6-9,12-15H2,1H3,(H,24,27)/t16-,20-/m1/s1
• InChIKey: NPHVNXYAZJRPIF-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• Synonyms: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-5-methoxypyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.606747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6082608
• LogD (pH = 7.4): 0.3798274
• Log P: 2.4288862
• Molar Refractivity: 110.5846 cm^3
• Polarizability: 43.116276 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.8
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4