2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase ID: 733271
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(c2cc(C(=O)N)ccn2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)c2nccc(c2)C(=O)N)CCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-2-3-10-23-14-19(8-5-17(23)24)7-4-11-22(13-19)16-12-15(18(20)25)6-9-21-16/h6,9,12H,2-5,7-8,10-11,13-14H2,1H3,(H2,20,25)
• InChIKey: IDPJQDHJAOBNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• Synonyms: 2-(8-butyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6064581
• LogD (pH = 7.4): 1.6721548
• Log P: 1.673065
• Molar Refractivity: 98.6033 cm^3
• Polarizability: 37.104137 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.33
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5