2-(2-chlorophenoxy)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 504529
• Molecular Formular: C18H24ClNO4
• Molecular Mass: 353.84046
• Monoisotopic Mass: 353.13938593
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C18H24ClNO4/c1-22-16-7-4-12-24-18(16)8-10-20(11-9-18)17(21)13-23-15-6-3-2-5-14(15)19/h2-3,5-6,16H,4,7-13H2,1H3
• InChIKey: WHSNUMOBXRLYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenoxy)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 9-[(2-chlorophenoxy)acetyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.582296
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8415558
• LogD (pH = 7.4): 1.8415558
• Log P: 1.8415558
• Molar Refractivity: 91.646 cm^3
• Polarizability: 36.168274 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.91
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4