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

• ChemBase ID: 361829
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccccc1c1nccn1C)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-23-11-10-22-17(23)14-4-2-3-5-15(14)18(25)24-13-20(6-8-21-9-7-20)12-16(24)19(26)27/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,26,27)
• InChIKey: PBCMWRGDANLZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5921495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8676553
• LogD (pH = 7.4): -1.3859234
• Log P: -1.3782192
• Molar Refractivity: 111.3537 cm^3
• Polarizability: 39.168118 Å^3
• Polar Surface Area: 87.46 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: -1.37
• LOG S: -2.03
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3