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

• ChemBase ID: 831882
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-2-11-16-7-8-18(11)9-10-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h7-8,15H,2-6,9-10H2,1H3,(H,17,21)
• InChIKey: PIPPDSGIEZOYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8363795
• LogD (pH = 7.4): -3.3409681
• Log P: -0.8036609
• Molar Refractivity: 77.1471 cm^3
• Polarizability: 29.851969 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.51
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4