6-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile

• ChemBase ID: 492142
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H24N6O/c21-11-16-3-1-4-18(24-16)25-9-2-7-20(13-25)8-5-19(27)26(14-20)10-6-17-12-22-15-23-17/h1,3-4,12,15H,2,5-10,13-14H2,(H,22,23)
• InChIKey: PDYMWDKBHLBDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• Synonyms: 6-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8756348
• LogD (pH = 7.4): 1.6129501
• Log P: 1.6649598
• Molar Refractivity: 102.7455 cm^3
• Polarizability: 38.83211 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: 0.84
• LOG S: -2.84
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4