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

• ChemBase ID: 606041
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(n1c(ncc1)C)C
• Canonical SMILES: O=C1NC2(C(=O)N1CC(n1ccnc1C)C)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-10(18-8-7-16-11(18)2)9-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h7-8,10,15H,3-6,9H2,1-2H3,(H,17,21)
• InChIKey: LCTQARVSBLUGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.533936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.135696
• LogD (pH = 7.4): -3.6616192
• Log P: -1.0875175
• Molar Refractivity: 76.939 cm^3
• Polarizability: 29.85218 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.35
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3