8-[(3-ethenylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 706292
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(C=C)ccc1)CC2
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H22N2O/c1-2-14-4-3-5-15(10-14)12-19-8-6-17(7-9-19)11-16(20)18-13-17/h2-5,10H,1,6-9,11-13H2,(H,18,20)
• InChIKey: UMFCGJQWEXHZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-ethenylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(3-ethenylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(3-vinylbenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.345506
• LogD (pH = 7.4): 0.23618843
• Log P: 1.8676432
• Molar Refractivity: 81.9514 cm^3
• Polarizability: 31.707792 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -2.5
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3