2-acetyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 439170
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c(onc1c1ccccc1)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-13(24)23-12-19(11-15(23)17(25)26)7-9-22(10-8-19)18-20-16(21-27-18)14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,25,26)
• InChIKey: SEQVXBLDLFRNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0767465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0459249
• LogD (pH = 7.4): -0.6536355
• Log P: 2.4823654
• Molar Refractivity: 109.0238 cm^3
• Polarizability: 37.42546 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.56
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3