8-[3-(1H-imidazol-1-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 342589
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCCn1cncc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCCn1cncc1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-13-10-12(14(21)22)15(17-13)2-7-18(8-3-15)5-1-6-19-9-4-16-11-19/h4,9,11-12H,1-3,5-8,10H2,(H,17,20)(H,21,22)
• InChIKey: UCGPGTOUGVZBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-imidazol-1-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[3-(imidazol-1-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[3-(1H-imidazol-1-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9247725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4518175
• LogD (pH = 7.4): -3.9332747
• Log P: -3.9254105
• Molar Refractivity: 80.4904 cm^3
• Polarizability: 31.01154 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.41
• LOG S: -1.54
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5