2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxamide

• ChemBase ID: 732980
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(C(=O)N)cccn1)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)c2ncccc2C(=O)N)CCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-2-3-11-22-13-19(9-7-16(22)24)8-5-12-23(14-19)18-15(17(20)25)6-4-10-21-18/h4,6,10H,2-3,5,7-9,11-14H2,1H3,(H2,20,25)
• InChIKey: NCZDKJMBOHYYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxamide
• Synonyms: 2-(8-butyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5248419
• LogD (pH = 7.4): 1.6708167
• Log P: 1.673065
• Molar Refractivity: 98.6033 cm^3
• Polarizability: 37.105648 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: 1.79
• LOG S: -3.24
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5