2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 825885
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nc(C)c(cc2C#N)C)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15-12-17(13-21)19(22-16(15)2)23-9-6-20(7-10-23)5-4-18(26)24(14-20)8-3-11-25/h12,25H,3-11,14H2,1-2H3
• InChIKey: ZKDKJQAYGQJUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-5,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2022378
• LogD (pH = 7.4): 1.2132217
• Log P: 1.2133636
• Molar Refractivity: 102.3173 cm^3
• Polarizability: 38.410137 Å^3
• Polar Surface Area: 80.46 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: 1.62
• LOG S: -3.45
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 4