2-[(3,5-dimethoxyphenyl)methyl]-2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 697808
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N1(C(=O)CC2(C1)CCCC2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CC3(CC2=O)CCCC3)cc(c1)OC
• InChI: InChI=1S/C17H23NO3/c1-20-14-7-13(8-15(9-14)21-2)11-18-12-17(10-16(18)19)5-3-4-6-17/h7-9H,3-6,10-12H2,1-2H3
• InChIKey: BDSVJSHGAWZAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethoxyphenyl)methyl]-2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-[(3,5-dimethoxyphenyl)methyl]-2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-(3,5-dimethoxybenzyl)-2-azaspiro[4.4]nonan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2215822
• LogD (pH = 7.4): 2.2215824
• Log P: 2.2215824
• Molar Refractivity: 80.9631 cm^3
• Polarizability: 31.685078 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.42
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4