8-[4-(ethylamino)pyrimidin-2-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 679083
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: n1c(N2CCC3(OC(=O)OC3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C13H18N4O3/c1-2-14-10-3-6-15-11(16-10)17-7-4-13(5-8-17)9-19-12(18)20-13/h3,6H,2,4-5,7-9H2,1H3,(H,14,15,16)
• InChIKey: MFNPRQZCJVFWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(ethylamino)pyrimidin-2-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[4-(ethylamino)pyrimidin-2-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[4-(ethylamino)pyrimidin-2-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17336218
• LogD (pH = 7.4): 1.239493
• Log P: 1.3913288
• Molar Refractivity: 74.7728 cm^3
• Polarizability: 27.469236 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.97
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3