8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 604850
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(nc1)O)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H27N3O5/c1-2-3-4-5-8-22-13-19(27-18(22)26)6-9-21(10-7-19)17(25)14-12-20-16(24)11-15(14)23/h11-12H,2-10,13H2,1H3,(H2,20,23,24)
• InChIKey: RTEBJFRIIGIRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(4,6-dihydroxypyridin-3-yl)carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -3.18
• Polar Surface Area: 103.2 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.805499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5289512
• LogD (pH = 7.4): 2.512794
• Log P: 2.5291643
• Molar Refractivity: 99.3903 cm^3
• Polarizability: 37.948685 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 6