2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one

• ChemBase ID: 831801
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N1CCC2(OCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCO2)c1cccc(c1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-14-5-4-6-15(13-14)16(19(2)3)17(21)20-10-7-18(8-11-20)9-12-22-18/h4-6,13,16H,7-12H2,1-3H3
• InChIKey: VSKMLJXXMZHLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethanone
• Synonyms: N,N-dimethyl-1-(3-methylphenyl)-2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36064294
• LogD (pH = 7.4): 1.232074
• Log P: 1.5318027
• Molar Refractivity: 88.3489 cm^3
• Polarizability: 34.31481 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3