5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 496095
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H24N4O2/c1-13-20-16-14(5-3-9-19-16)17(21-13)22-10-7-18(8-11-22)15(23-2)6-4-12-24-18/h3,5,9,15H,4,6-8,10-12H2,1-2H3
• InChIKey: HHGXCOHMBHKMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.74
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.17

JChem

• Molar Refractivity: 94.2027 cm^3
• Polarizability: 35.7299 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9612858
• LogD (pH = 7.4): 1.9613345
• Log P: 1.9613351