1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methoxyethoxy)ethan-1-one

• ChemBase ID: 693043
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: N1(C(=O)COCCOC)CC2(CC1)CNCCC2
• Canonical SMILES: COCCOCC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C13H24N2O3/c1-17-7-8-18-9-12(16)15-6-4-13(11-15)3-2-5-14-10-13/h14H,2-11H2,1H3
• InChIKey: WYTMQHVILGNXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methoxyethoxy)ethanone
• Synonyms: 2-[(2-methoxyethoxy)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.814198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8636632
• LogD (pH = 7.4): -3.2488694
• Log P: -0.63929886
• Molar Refractivity: 69.2431 cm^3
• Polarizability: 27.356264 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -2.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5