9-(2-ethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 847135
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H24N2O3/c1-2-14-12-13(5-8-18-14)16(21)19-9-6-17(7-10-19)15(20)4-3-11-22-17/h5,8,12,15,20H,2-4,6-7,9-11H2,1H3
• InChIKey: UFPZNXPAQCDRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(2-ethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(2-ethylisonicotinoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53577125
• LogD (pH = 7.4): 0.5457601
• Log P: 0.54588914
• Molar Refractivity: 83.8599 cm^3
• Polarizability: 32.31401 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.02
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2