5-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 690767
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-25-15-19(14-24)13-20(25)22(29)26-11-9-23(10-12-26)8-7-21(28)27(17-23)16-18-5-3-2-4-6-18/h2-6,13,15H,7-12,16-17H2,1H3
• InChIKey: OEOFOMGQSWXYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-[(2-benzyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.959912
• LogD (pH = 7.4): 1.9599122
• Log P: 1.9599122
• Molar Refractivity: 111.9591 cm^3
• Polarizability: 42.227863 Å^3
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.53
• LOG S: -2.76
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 3