8-(1H-imidazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 669655
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C14H20N4O3/c1-17-12(19)6-11(13(20)21)14(17)2-4-18(5-3-14)8-10-7-15-9-16-10/h7,9,11H,2-6,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: BDUAMUAOIGKCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.537471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.559718
• LogD (pH = 7.4): -3.850564
• Log P: -3.5630364
• Molar Refractivity: 75.6264 cm^3
• Polarizability: 29.25628 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -1.74
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3