3-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzonitrile

• ChemBase ID: 460092
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2cccc(c2)C#N)CCC1=O
• InChI: InChI=1S/C20H25N3O/c1-2-10-23-16-20(7-6-19(23)24)8-11-22(12-9-20)15-18-5-3-4-17(13-18)14-21/h2-5,13H,1,6-12,15-16H2
• InChIKey: KPHKPVDNXSWILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzonitrile
• Synonyms: 3-[(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5015286
• LogD (pH = 7.4): 1.2469856
• Log P: 2.3865318
• Molar Refractivity: 96.6471 cm^3
• Polarizability: 37.139603 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.72
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4