8-(3-hydroxypyridine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 701923
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(c1ncccc1O)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2ncccc2O)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-12-4-11-21-13-19(8-6-16(21)24)7-3-10-22(14-19)18(25)17-15(23)5-2-9-20-17/h2,5,9,23H,3-4,6-8,10-14H2,1H3
• InChIKey: NEIITNWNEOCLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-hydroxy-2-pyridinyl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5228915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83522874
• LogD (pH = 7.4): 0.60257596
• Log P: 0.83928585
• Molar Refractivity: 97.2988 cm^3
• Polarizability: 37.308163 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.48
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5