1-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 444151
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-18-13-9-11(3-6-19-13)15(23)21-7-4-17(5-8-21)12(16(24)25)10-14(22)20(17)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: FOMPYXCPEUUDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-8-[2-(methylamino)isonicotinoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7831383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7849338
• LogD (pH = 7.4): -4.3083615
• Log P: -2.2621293
• Molar Refractivity: 91.8733 cm^3
• Polarizability: 34.031033 Å^3
• Polar Surface Area: 102.84 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: -0.56
• LOG S: -2.56
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 3