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

• ChemBase ID: 754689
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(N2CC3(CC2)CNCCC3)c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C14H19N3O2/c18-13(19)11-3-1-7-16-12(11)17-8-5-14(10-17)4-2-6-15-9-14/h1,3,7,15H,2,4-6,8-10H2,(H,18,19)
• InChIKey: RYLKWYKSWGRHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4427443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1403782
• LogD (pH = 7.4): -1.246242
• Log P: -1.2081186
• Molar Refractivity: 73.3863 cm^3
• Polarizability: 27.708973 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.66
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2