2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 518844
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-11-16(2)23-19(18(15)12-22)25-10-8-21(14-25)7-4-9-24(20(21)26)13-17-5-3-6-17/h11,17H,3-10,13-14H2,1-2H3
• InChIKey: JZVYTYNDSLXLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.090938
• LogD (pH = 7.4): 3.1354191
• Log P: 3.1360176
• Molar Refractivity: 103.1534 cm^3
• Polarizability: 38.893944 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -4.78
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3