2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile

• ChemBase ID: 503997
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H26N6O/c1-16-3-4-17(11-22)20(25-16)27-9-2-7-21(14-27)8-5-19(28)26(13-21)10-6-18-12-23-15-24-18/h3-4,12,15H,2,5-10,13-14H2,1H3,(H,23,24)
• InChIKey: YLBHJHGDICZWCC-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}-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile
• Synonyms: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61664283
• LogD (pH = 7.4): 1.3584129
• Log P: 1.4104797
• Molar Refractivity: 107.709 cm^3
• Polarizability: 40.590942 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: 1.47
• LOG S: -3.48
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4