6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 865876
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C#N)cc1)CCC2)C(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)22-13-18(8-6-17(22)23)7-3-9-21(12-18)16-5-4-15(10-19)11-20-16/h4-5,11,14H,3,6-9,12-13H2,1-2H3
• InChIKey: KUXJVHURSRRAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• Synonyms: 6-(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1275444
• LogD (pH = 7.4): 2.127999
• Log P: 2.1280048
• Molar Refractivity: 90.5403 cm^3
• Polarizability: 34.250717 Å^3
• Polar Surface Area: 60.23 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: 2.31
• LOG S: -3.72
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2