2-acetyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 401346
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc3c(cc1)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-14(24)23-13-20(12-17(23)19(25)26)8-10-22(11-9-20)18-7-6-15-4-2-3-5-16(15)21-18/h2-7,17H,8-13H2,1H3,(H,25,26)
• InChIKey: FKUMDCIJOZLPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(2-quinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8112621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24443215
• LogD (pH = 7.4): -0.988974
• Log P: 0.35385004
• Molar Refractivity: 97.7581 cm^3
• Polarizability: 38.59204 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.13
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2