6-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid

• ChemBase ID: 499364
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ccc(cn1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c23-17(24)14-2-3-16(20-12-14)21-9-7-19(13-21)6-1-8-22(18(19)25)15-4-10-26-11-5-15/h2-3,12,15H,1,4-11,13H2,(H,23,24)
• InChIKey: SHLWSSKYSUFKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9842645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6870967
• LogD (pH = 7.4): -1.6491091
• Log P: -0.6318721
• Molar Refractivity: 96.9878 cm^3
• Polarizability: 36.60979 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: 0.74
• LOG S: -2.45
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3