(2E)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 550956
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(C(=O)/C=C/c2ccccc2)CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)/C=C/c1ccccc1
• InChI: InChI=1S/C17H21NO2/c19-16(8-7-15-5-2-1-3-6-15)18-11-4-9-17(13-18)10-12-20-14-17/h1-3,5-8H,4,9-14H2/b8-7+
• InChIKey: RCSJYSOMUQVWQG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-phenylprop-2-en-1-one
• Synonyms: 7-[(2E)-3-phenylprop-2-enoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.258657
• LogD (pH = 7.4): 2.258658
• Log P: 2.258658
• Molar Refractivity: 80.4815 cm^3
• Polarizability: 30.861258 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.62
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2