1-methyl-8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 469484
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1n(cnc1)CC(C)C)CC2
• Canonical SMILES: CC(Cn1cncc1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)10-22-12-19-9-14(22)11-21-6-4-18(5-7-21)15(17(24)25)8-16(23)20(18)3/h9,12-13,15H,4-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: FZQINEGCSRAGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6233323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4190605
• LogD (pH = 7.4): -2.2425385
• Log P: -2.1704936
• Molar Refractivity: 94.667 cm^3
• Polarizability: 36.50569 Å^3
• Polar Surface Area: 78.67 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: 0.3
• LOG S: -3.31
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5