8-acetyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 538022
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ncc[nH]1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ncc[nH]1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C15H22N4O3/c1-11(20)18-6-2-15(3-7-18)8-12(14(21)22)19(10-15)9-13-16-4-5-17-13/h4-5,12H,2-3,6-10H2,1H3,(H,16,17)(H,21,22)
• InChIKey: RAQCQHJIFOCROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-acetyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-acetyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.435993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.575036
• LogD (pH = 7.4): -3.4865918
• Log P: -3.4533274
• Molar Refractivity: 79.9192 cm^3
• Polarizability: 31.086954 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: -0.56
• LOG S: -4.34
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3