1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one

• ChemBase ID: 670846
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCCc1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCc1ccccc1)O
• InChI: InChI=1S/C20H29NO3/c1-2-24-18-15-17(22)20(18)11-13-21(14-12-20)19(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18,22H,2,6,9-15H2,1H3/t17-,18+/m1/s1
• InChIKey: RQSAALFXTPTAEO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one
• Synonyms: (1R*,3S*)-3-ethoxy-7-(4-phenylbutanoyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0243342
• LogD (pH = 7.4): 2.0243344
• Log P: 2.0243344
• Molar Refractivity: 94.6349 cm^3
• Polarizability: 37.170803 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.89
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6