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

• ChemBase ID: 719247
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc3c(c(c1)C)ccc(c3)SC)CC2
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H23N3O3S/c1-12-9-17(21-16-10-13(27-2)3-4-14(12)16)23-7-5-20(6-8-23)15(19(25)26)11-18(24)22-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: GEFFBKUXDDYAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0495734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64166147
• LogD (pH = 7.4): -0.38085222
• Log P: 0.6892723
• Molar Refractivity: 106.2179 cm^3
• Polarizability: 41.55747 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -2.34
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3