5-({6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 450222
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1[nH]c(c(c1)C#N)C)CC2
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C14H16N4O2/c1-9-10(6-15)4-11(16-9)7-18-3-2-14(8-18)5-12(19)17-13(14)20/h4,16H,2-3,5,7-8H2,1H3,(H,17,19,20)
• InChIKey: OASLDEBKYXELCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-({6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-2-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 5-[(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)methyl]-2-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0294664
• LogD (pH = 7.4): -1.284081
• Log P: -0.4199304
• Molar Refractivity: 73.247 cm^3
• Polarizability: 27.74721 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.29
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2