2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 489328
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-14-10-15(2)22-19(17(14)11-21)23-9-3-7-20(12-23)8-6-18(25)24(13-20)16-4-5-16/h10,16H,3-9,12-13H2,1-2H3
• InChIKey: SLLNEBDWDUVHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.419432
• LogD (pH = 7.4): 2.464373
• Log P: 2.464978
• Molar Refractivity: 98.2168 cm^3
• Polarizability: 37.053493 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: 2.48
• LOG S: -4.05
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2