8-[2-(3-methoxyphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 395019
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1=C(NC(=O)C21CCN(C(=O)COc1cc(OC)ccc1)CC2)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC2(CC1)N=C(NC2=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-28-17-8-5-9-18(14-17)29-15-19(26)25-12-10-22(11-13-25)21(27)23-20(24-22)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,23,24,27)
• InChIKey: KRMFUHNSTZYGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-methoxyphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[2-(3-methoxyphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(3-methoxyphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.588792
• LogD (pH = 7.4): 1.591209
• Log P: 1.5912409
• Molar Refractivity: 107.2844 cm^3
• Polarizability: 41.37889 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.61
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5