2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-methylpyridine-4-carboxamide

• ChemBase ID: 758628
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(c2cc(C(=O)NC)ccn2)CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nccc(c2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-21-19(26)16-6-9-22-17(13-16)23-10-3-7-20(14-23)8-5-18(25)24(15-20)11-4-12-27-2/h6,9,13H,3-5,7-8,10-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: LOPGSNSOZWAYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-methylpyridine-4-carboxamide
• Synonyms: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5241302
• LogD (pH = 7.4): 0.5849881
• Log P: 0.58582616
• Molar Refractivity: 105.5353 cm^3
• Polarizability: 39.653206 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.5
• LOG S: -1.96
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6