2-methyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 436065
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)12-8-11(18-22-12)13(20)19-6-4-15(5-7-19)14(21)16-10(3)17-15/h8-9H,4-7H2,1-3H3,(H,16,17,21)
• InChIKey: ANJPRTVXAVQSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0678316
• LogD (pH = 7.4): 0.069439806
• Log P: 0.0694609
• Molar Refractivity: 80.0744 cm^3
• Polarizability: 29.90899 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.25
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 2