2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid

• ChemBase ID: 763100
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(c(C(=O)O)cccn1)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H23N3O2/c20-15(21)13-3-1-8-18-14(13)19-11-2-4-16(7-12-19)5-9-17-10-6-16/h1,3,8,17H,2,4-7,9-12H2,(H,20,21)
• InChIKey: BYZQOGGCINBTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid
• Synonyms: 2-(3,9-diazaspiro[5.6]dodec-9-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4451954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5672975
• LogD (pH = 7.4): -0.6696641
• Log P: -0.62991226
• Molar Refractivity: 82.8963 cm^3
• Polarizability: 31.384861 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: 1.48
• LOG S: -2.58
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2