9-(6-ethylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 709019
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(N2CCC3(CC2)CCOCC3)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C15H23N3O/c1-2-13-11-14(17-12-16-13)18-7-3-15(4-8-18)5-9-19-10-6-15/h11-12H,2-10H2,1H3
• InChIKey: SQEFLUFPKBASAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-ethylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(6-ethylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(6-ethylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7336048
• LogD (pH = 7.4): 2.1884549
• Log P: 2.1990588
• Molar Refractivity: 77.3978 cm^3
• Polarizability: 29.085884 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -2.65
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2