1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 605154
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-26-16-17(12-19(26)14-23)15-25-10-8-22(9-11-25)13-20(21(27)24-22)18-6-4-3-5-7-18/h3-7,12,16,20H,2,8-11,13,15H2,1H3,(H,24,27)
• InChIKey: FFMWGSFRIANGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-[(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.622795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32899156
• LogD (pH = 7.4): 1.4416497
• Log P: 2.2086945
• Molar Refractivity: 106.8839 cm^3
• Polarizability: 40.91617 Å^3
• Polar Surface Area: 61.06 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: 1.33
• LOG S: -3.24
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 4