1-ethyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 630063
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(n2cncc2)cc1)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-2-24-18(26)21-17(25)19(24)7-10-22(11-8-19)13-15-3-5-16(6-4-15)23-12-9-20-14-23/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3,(H,21,25,26)
• InChIKey: WAKJSGXBPAZQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[4-(imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[4-(1H-imidazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.497967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.718678
• LogD (pH = 7.4): -0.6462127
• Log P: 0.6888797
• Molar Refractivity: 108.7433 cm^3
• Polarizability: 38.312157 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.04
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4