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

• ChemBase ID: 758985
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)c1c(nccc1)O
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2cccnc2O)CCC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)7-12-22-13-20(9-6-17(22)24)8-4-11-23(14-20)19(26)16-5-3-10-21-18(16)25/h3,5,10,15H,4,6-9,11-14H2,1-2H3,(H,21,25)
• InChIKey: DHOYEFHICHFJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6457949
• LogD (pH = 7.4): 2.644795
• Log P: 2.645827
• Molar Refractivity: 100.4976 cm^3
• Polarizability: 38.422905 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.6
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4