1-methyl-2-oxo-8-(5,6,7,8-tetrahydroquinolin-2-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 428458
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(cc1)CCCC3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccc2c(n1)CCCC2)C
• InChI: InChI=1S/C19H25N3O3/c1-21-17(23)12-14(18(24)25)19(21)8-10-22(11-9-19)16-7-6-13-4-2-3-5-15(13)20-16/h6-7,14H,2-5,8-12H2,1H3,(H,24,25)
• InChIKey: CARULNGVSFGGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-(5,6,7,8-tetrahydroquinolin-2-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-(5,6,7,8-tetrahydroquinolin-2-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-(5,6,7,8-tetrahydroquinolin-2-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.030101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5823401
• LogD (pH = 7.4): -0.9172487
• Log P: -0.60163754
• Molar Refractivity: 94.2947 cm^3
• Polarizability: 35.761723 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: 1.97
• LOG S: -3.39
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2