ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase ID: 360020
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)N=C(NC2=O)CCC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-21-14(20)18-9-7-15(8-10-18)13(19)16-12(17-15)6-5-11(2)3/h11H,4-10H2,1-3H3,(H,16,17,19)
• InChIKey: LCYFODVLKCQEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC Traditional name: ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• Synonyms: ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2148722
• LogD (pH = 7.4): 1.230423
• Log P: 1.2306255
• Molar Refractivity: 78.9383 cm^3
• Polarizability: 30.775684 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.88
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5