1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 752752
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cccnc1)O
• InChI: InChI=1S/C17H24N2O3/c1-2-22-15-11-14(20)17(15)5-8-19(9-6-17)16(21)10-13-4-3-7-18-12-13/h3-4,7,12,14-15,20H,2,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: QEIOAHCFTFXIBE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (1R*,3S*)-3-ethoxy-7-(3-pyridinylacetyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16350938
• LogD (pH = 7.4): -0.083622254
• Log P: -0.08247537
• Molar Refractivity: 83.276 cm^3
• Polarizability: 32.59922 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -1.64
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4