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

• ChemBase ID: 483430
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1n(ccn1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1nccn1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-20-9-6-19-15(20)11-22-12-18(10-14(22)17(24)25)4-7-21(8-5-18)16(23)13-2-3-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: QOLRZCGRCRDUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3091332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.596131
• LogD (pH = 7.4): -2.525252
• Log P: -2.5018854
• Molar Refractivity: 92.2151 cm^3
• Polarizability: 35.78894 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -5.14
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4