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

• ChemBase ID: 766094
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1C(=O)CCC2(C1)CCN(Cc1cc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)NC2
• InChI: InChI=1S/C17H21N3O/c18-11-14-2-1-3-15(10-14)12-20-8-6-17(7-9-20)5-4-16(21)19-13-17/h1-3,10H,4-9,12-13H2,(H,19,21)
• InChIKey: AUXXXSBWPRAVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4994075
• LogD (pH = 7.4): 0.2384399
• Log P: 1.431606
• Molar Refractivity: 82.5877 cm^3
• Polarizability: 31.847841 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.33
• LOG S: -3.12
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 2