5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 520277
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-23-14-16(13-22)12-18(23)19(26)24-11-9-21(15-24)8-5-10-25(20(21)27)17-6-3-2-4-7-17/h12,14,17H,2-11,15H2,1H3
• InChIKey: MZHQDGIABGJKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-[(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1020732
• LogD (pH = 7.4): 2.1020753
• Log P: 2.1020753
• Molar Refractivity: 103.8115 cm^3
• Polarizability: 39.28665 Å^3
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.81
• LOG S: -2.84
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 2