8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 613178
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1c3c(c(c(cc3)C)C)ncc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccnc2c1ccc(c2C)C)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-12-3-4-14-16(5-8-21-18(14)13(12)2)23-9-6-20(7-10-23)15(19(25)26)11-17(24)22-20/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: LXUKKEMCUZSFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2069674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2687891
• LogD (pH = 7.4): 0.21883728
• Log P: 0.25816408
• Molar Refractivity: 98.1867 cm^3
• Polarizability: 38.4353 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.01
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2