2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide

• ChemBase ID: 609942
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H28N4O/c1-17-5-2-6-18(13-17)14-25-11-4-8-22(15-25)9-12-26(16-22)21-19(20(23)27)7-3-10-24-21/h2-3,5-7,10,13H,4,8-9,11-12,14-16H2,1H3,(H2,23,27)
• InChIKey: YMBYFUPRUVWWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• Synonyms: 2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20294686
• LogD (pH = 7.4): 1.4778082
• Log P: 3.0943918
• Molar Refractivity: 110.157 cm^3
• Polarizability: 41.407043 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4