1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 819769
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12n(c(CC(=O)N3CCC4([C@@H](C[C@@H]4OCC)O)CC3)cn1)cccc2C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cnc2n1cccc2C)O
• InChI: InChI=1S/C20H27N3O3/c1-3-26-17-12-16(24)20(17)6-9-22(10-7-20)18(25)11-15-13-21-19-14(2)5-4-8-23(15)19/h4-5,8,13,16-17,24H,3,6-7,9-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: MLDOSVRQSCJPSN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: (1R*,3S*)-3-ethoxy-7-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43935004
• LogD (pH = 7.4): 0.30362672
• Log P: 0.35492316
• Molar Refractivity: 100.23 cm^3
• Polarizability: 38.221107 Å^3
• Polar Surface Area: 67.07 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: 1.34
• LOG S: -2.95
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4