2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 650366
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-18-7-4-14-27-21(18)10-12-23(13-11-21)19-16(20(25)26)8-9-17(22-19)15-5-2-1-3-6-15/h1-3,5-6,8-9,18,24H,4,7,10-14H2,(H,25,26)
• InChIKey: URASIHOXABBDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7293446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.138531
• LogD (pH = 7.4): -0.15810409
• Log P: 1.2899537
• Molar Refractivity: 102.5322 cm^3
• Polarizability: 40.271526 Å^3
• Polar Surface Area: 82.89 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: 2.13
• LOG S: -3.71
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3