2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-methylpyridine-4-carboxamide

• ChemBase ID: 712565
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)NC)ccn1)CC2)Cc1ccccc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-23-21(28)18-7-10-24-19(13-18)25-11-8-22(9-12-25)14-20(27)26(16-22)15-17-5-3-2-4-6-17/h2-7,10,13H,8-9,11-12,14-16H2,1H3,(H,23,28)
• InChIKey: JTDVZNSCHJZHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-methylpyridine-4-carboxamide
• Synonyms: 2-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6344129
• LogD (pH = 7.4): 1.6959902
• Log P: 1.696839
• Molar Refractivity: 109.792 cm^3
• Polarizability: 41.16175 Å^3
• Polar Surface Area: 65.54 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: -0.51
• LOG S: -2.83
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4