2-(methoxymethyl)-4-oxo-N-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase ID: 637815
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C12(N=C(NC1=O)COC)CCN(C(=O)NCCc1ccccc1)CC2
• Canonical SMILES: COCC1=NC2(C(=O)N1)CCN(CC2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-25-13-15-20-16(23)18(21-15)8-11-22(12-9-18)17(24)19-10-7-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: BNUZRKRKOSAAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-oxo-N-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-4-oxo-N-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• Synonyms: 2-(methoxymethyl)-4-oxo-N-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10536216
• LogD (pH = 7.4): 0.10695604
• Log P: 0.10697751
• Molar Refractivity: 93.583 cm^3
• Polarizability: 35.968884 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -2.37
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5