2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 410635
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-22-12-20(27-19(22)26)10-5-11-23(13-20)17-15(18(24)25)8-9-16(21-17)14-6-3-2-4-7-14/h2-4,6-9H,5,10-13H2,1H3,(H,24,25)
• InChIKey: GWUDTPHUMYJEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0293384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8507723
• LogD (pH = 7.4): 0.41886267
• Log P: 2.0348222
• Molar Refractivity: 99.7093 cm^3
• Polarizability: 39.02555 Å^3
• Polar Surface Area: 82.97 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: 2.09
• LOG S: -3.66
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3