8-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 536396
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(cc1CO)cccc3C)CC2
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-13-4-3-5-14-10-15(12-25)19(22-18(13)14)24-8-6-21(7-9-24)16(20(27)28)11-17(26)23(21)2/h3-5,10,16,25H,6-9,11-12H2,1-2H3,(H,27,28)
• InChIKey: OPNWMTZOKZGYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.08919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23593971
• LogD (pH = 7.4): -1.6890321
• Log P: -0.063711815
• Molar Refractivity: 105.1716 cm^3
• Polarizability: 40.97871 Å^3
• Polar Surface Area: 93.97 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: -0.23
• LOG S: -3.11
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 3