1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase ID: 834049
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C22H27NO3/c1-21(26-2)15-19(24)22(21)9-11-23(12-10-22)20(25)14-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,19,24H,9-12,14-15H2,1-2H3/t19-,21+/m1/s1
• InChIKey: XPMSJIHWKZEDDD-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0484426
• LogD (pH = 7.4): 2.0484426
• Log P: 2.0484426
• Molar Refractivity: 101.7727 cm^3
• Polarizability: 41.00341 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.32
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3