6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid

• ChemBase ID: 318592
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: n1c(C(=O)O)cccc1CN1CC2(CCC1)CCOCC2
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C16H22N2O3/c19-15(20)14-4-1-3-13(17-14)11-18-8-2-5-16(12-18)6-9-21-10-7-16/h1,3-4H,2,5-12H2,(H,19,20)
• InChIKey: FGQQPQSCHJSQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid
• Synonyms: 6-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2913284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.13073
• LogD (pH = 7.4): -1.2124125
• Log P: -1.1318187
• Molar Refractivity: 79.3668 cm^3
• Polarizability: 30.946573 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.62
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3