3-methyl-7-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 639108
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O4/c1-9-15-6-10(11(19)16-9)12(20)18-5-3-4-14(8-18)7-17(2)13(21)22-14/h6H,3-5,7-8H2,1-2H3,(H,15,16,19)
• InChIKey: RPXKKRIFCIPZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-7-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1989138
• LogD (pH = 7.4): -1.2080942
• Log P: -1.198793
• Molar Refractivity: 76.0853 cm^3
• Polarizability: 29.273151 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.59
• LOG S: -1.39
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 1