N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 521627
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c23-16-10-14(18(26-16)3-1-2-4-18)17(24)19-11-13-9-15(21-12-20-13)22-5-7-25-8-6-22/h9,12,14H,1-8,10-11H2,(H,19,24)
• InChIKey: QLOHKDQABSPLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5648607
• LogD (pH = 7.4): 0.58951885
• Log P: 0.5898429
• Molar Refractivity: 93.987 cm^3
• Polarizability: 36.01948 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.49
• LOG S: -1.86
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4