2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile

• ChemBase ID: 587437
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: N1(c2c(C#N)cccn2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H24N6O/c21-11-16-3-1-8-23-19(16)26-9-2-6-20(14-26)7-4-18(27)25(13-20)10-5-17-12-22-15-24-17/h1,3,8,12,15H,2,4-7,9-10,13-14H2,(H,22,24)
• InChIKey: DWXDPFYIOIRNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• Synonyms: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48917076
• LogD (pH = 7.4): 1.227092
• Log P: 1.2791095
• Molar Refractivity: 103.1175 cm^3
• Polarizability: 38.8281 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.98
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4