3-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile

• ChemBase ID: 681859
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C24H28N4O/c25-17-20-4-3-5-21(16-20)18-27-14-10-24(11-15-27)9-7-23(29)28(19-24)13-8-22-6-1-2-12-26-22/h1-6,12,16H,7-11,13-15,18-19H2
• InChIKey: GGWYIOBNTXXPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• Synonyms: 3-{[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45146596
• LogD (pH = 7.4): 1.3404365
• Log P: 2.4805675
• Molar Refractivity: 114.1173 cm^3
• Polarizability: 44.234116 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -2.78
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 5