2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase ID: 724053
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: C12(N=C(NC1=O)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)N=C(NC2=O)C)C
• InChI: InChI=1S/C13H21N3O3/c1-9(2)8-19-12(18)16-6-4-13(5-7-16)11(17)14-10(3)15-13/h9H,4-8H2,1-3H3,(H,14,15,17)
• InChIKey: GTSMSCYTCPLWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• Synonyms: isobutyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22617479
• LogD (pH = 7.4): 0.24123253
• Log P: 0.24142851
• Molar Refractivity: 69.5564 cm^3
• Polarizability: 27.112848 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -1.78
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3