2-acetyl-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 355483
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)C(C)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)21-9-6-19-16(21)11-20-7-4-18(5-8-20)10-15(17(24)25)22(12-18)14(3)23/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,24,25)
• InChIKey: GISYHSXAMRYXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(1-isopropylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.26
• LOG S: -3.27
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 93.9833 cm^3
• Polarizability: 36.506332 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.313615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2908223
• LogD (pH = 7.4): -2.5037267
• Log P: -2.2931168