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

• ChemBase ID: 769629
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O2/c1-3-7-21-13-17(11-14(21)16(22)23)4-8-20(9-5-17)12-15-18-6-10-19(15)2/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: QFYMHSFQWJVELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6244613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9796054
• LogD (pH = 7.4): -2.222409
• Log P: -1.7076755
• Molar Refractivity: 89.8173 cm^3
• Polarizability: 34.953743 Å^3
• Polar Surface Area: 61.6 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: 1.04
• LOG S: -4.5
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5