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

• ChemBase ID: 430749
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccccc1)O
• InChI: InChI=1S/C18H25NO3/c1-2-22-16-13-15(20)18(16)8-10-19(11-9-18)17(21)12-14-6-4-3-5-7-14/h3-7,15-16,20H,2,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: NAWSMSPDFPHHSH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-phenylethanone
• Synonyms: (1R*,3S*)-3-ethoxy-7-(phenylacetyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.135197
• LogD (pH = 7.4): 1.135197
• Log P: 1.135197
• Molar Refractivity: 85.4329 cm^3
• Polarizability: 33.487392 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.9
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4