8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 443573
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H20N4O4/c1-19-9-16(24-15(19)23)4-6-20(7-5-16)14(22)11-8-17-12(10-2-3-10)18-13(11)21/h8,10H,2-7,9H2,1H3,(H,17,18,21)
• InChIKey: KNSJTERNWPHING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Log P: -0.87639976
• Molar Refractivity: 83.7053 cm^3
• Polarizability: 32.212997 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.947189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8765382
• LogD (pH = 7.4): -0.88714516

供应商提供(Chembridge)

• Log P: -1.06
• LOG S: -2.03
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1