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

• ChemBase ID: 457411
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCC)CCC1)c1c(nccc1)O
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cccnc2O)CCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-2-3-11-21-13-19(9-7-16(21)23)8-5-12-22(14-19)18(25)15-6-4-10-20-17(15)24/h4,6,10H,2-3,5,7-9,11-14H2,1H3,(H,20,24)
• InChIKey: VDAPUUNBUIDUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(2-hydroxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(2-hydroxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(2-hydroxy-3-pyridinyl)carbonyl]-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): 2.3587759
• LogD (pH = 7.4): 2.357776
• Log P: 2.3588078
• Molar Refractivity: 95.949 cm^3
• Polarizability: 36.586357 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: 0.56
• LOG S: -2.2
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4