4-{3,9-diazaspiro[5.5]undecan-3-yl}benzonitrile

• ChemBase ID: 797187
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(ccc(cc1)N1CCC2(CC1)CCNCC2)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2
• InChIKey: GMQPELBCDCDDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,9-diazaspiro[5.5]undecan-3-yl}benzonitrile
• IUPAC Traditional name: 4-{3,9-diazaspiro[5.5]undecan-3-yl}benzonitrile
• Synonyms: 4-(3,9-Diazaspiro[5.5]undecan-3-yl)benzonitrile

Database IDs

• CAS Number: 352445-68-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99690944
• LogD (pH = 7.4): -0.5228822
• Log P: 2.234874
• Molar Refractivity: 78.6041 cm^3
• Polarizability: 29.956144 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%