2-(4-fluorophenoxy)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one

• ChemBase ID: 551872
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(C(=O)COc2ccc(F)cc2)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-21-11-2-7-19(8-12-21)9-13-22(14-10-19)18(23)15-24-17-5-3-16(20)4-6-17/h3-6H,2,7-15H2,1H3
• InChIKey: YHITXBROHQNWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenoxy)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethanone
• Synonyms: 3-[(4-fluorophenoxy)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2688565
• LogD (pH = 7.4): -0.46583137
• Log P: 2.2017741
• Molar Refractivity: 92.7294 cm^3
• Polarizability: 35.88247 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: 2.78
• LOG S: -4.01
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3