propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase ID: 491683
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1=C(NC(=O)C21CCN(C(=O)OCCC)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)N=C(NC2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-12-26-18(24)22-10-8-19(9-11-22)17(23)20-16(21-19)13-14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,20,21,23)
• InChIKey: ICKUETDJZABSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC Traditional name: propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• Synonyms: propyl 2-(4-methoxybenzyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5466745
• LogD (pH = 7.4): 1.5530418
• Log P: 1.5531242
• Molar Refractivity: 96.2699 cm^3
• Polarizability: 37.355446 Å^3
• Polar Surface Area: 80.23 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: 0.49
• LOG S: -2.24
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6