2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one

• ChemBase ID: 819171
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: C(=O)(C(C(=C)C)(C)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(C(C(=C)C)(C)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H27NO2/c1-13(2)15(3,4)14(18)17-9-5-16(6-10-17)7-11-19-12-8-16/h1,5-12H2,2-4H3
• InChIKey: QNLYWMVBNKVJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one
• IUPAC Traditional name: 2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one
• Synonyms: 9-(2,2,3-trimethylbut-3-enoyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2154572
• LogD (pH = 7.4): 2.2154582
• Log P: 2.2154582
• Molar Refractivity: 77.6038 cm^3
• Polarizability: 30.398798 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: 2.39
• LOG S: -3.18
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2