N-(3,5-dimethylphenyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 482954
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc(cc(c3)C)C)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccnn1C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-15(2)12-16(11-14)23-19(26)17-13-21(17)5-8-25(9-6-21)20(27)18-4-7-22-24(18)3/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3,(H,23,26)
• InChIKey: WUJFWAQEYZCMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-6-(2-methylpyrazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2766802
• LogD (pH = 7.4): 2.2766948
• Log P: 2.276695
• Molar Refractivity: 117.6738 cm^3
• Polarizability: 39.340134 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -6.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3