butyl 2-benzoyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase ID: 394401
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)OCCCC)CC2)C(=O)c1ccccc1
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)N=C(NC2=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-2-3-13-26-18(25)22-11-9-19(10-12-22)17(24)20-16(21-19)15(23)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,20,21,24)
• InChIKey: VPDXCAHFPAMRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0347903
• LogD (pH = 7.4): 2.0298274
• Log P: 2.0348575
• Molar Refractivity: 95.2978 cm^3
• Polarizability: 36.73773 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6