2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carbonitrile

• ChemBase ID: 580181
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccc(C#N)c1)CCC2)CCC(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)6-11-24-15-20(8-4-19(24)25)7-3-10-23(14-20)18-12-17(13-21)5-9-22-18/h5,9,12,16H,3-4,6-8,10-11,14-15H2,1-2H3
• InChIKey: FMKGAJLKUNULCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carbonitrile
• Synonyms: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9653487
• LogD (pH = 7.4): 2.9655375
• Log P: 2.96554
• Molar Refractivity: 99.7951 cm^3
• Polarizability: 37.93248 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.39
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4