2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 121570
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC2(CC1)OCCO2
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C17H19N3O4/c1-12-3-2-6-20-14(12)18-15(13(11-21)16(20)22)19-7-4-17(5-8-19)23-9-10-24-17/h2-3,6,11H,4-5,7-10H2,1H3
• InChIKey: RCTRFTHTQPVVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 9-methyl-4-oxo-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• PubChem SID: 162215923
• PubChem CID: 2772167

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3404436
• LogD (pH = 7.4): 1.3404627
• Log P: 1.3404629
• Molar Refractivity: 97.3382 cm^3
• Polarizability: 32.993046 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true