2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid

• ChemBase ID: 650772
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C12(C(=O)N(CCC2)C)CN(c2c(C(=O)O)cccn2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ncccc1C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-17-8-3-5-15(14(17)21)6-9-18(10-15)12-11(13(19)20)4-2-7-16-12/h2,4,7H,3,5-6,8-10H2,1H3,(H,19,20)
• InChIKey: WGGCCLDHXURZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• Synonyms: 2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4411337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5995938
• LogD (pH = 7.4): -1.4375618
• Log P: -0.55949634
• Molar Refractivity: 78.5123 cm^3
• Polarizability: 29.272743 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: 0.08
• LOG S: -2.69
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2