8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 424118
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)5-6-16-21-18(25)20(22-16)8-10-23(11-9-20)17(24)15-7-12-26-19(3,4)13-15/h14-15H,5-13H2,1-4H3,(H,21,22,25)
• InChIKey: KDYBHENTYNOULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3531054
• LogD (pH = 7.4): 1.3724313
• Log P: 1.372684
• Molar Refractivity: 100.3738 cm^3
• Polarizability: 39.232094 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.25
• LOG S: -2.09
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4