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9-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxa-9-azaspiro[5.5]undecane

ChemBase ID: 323292
Molecular Formular: C20H27NO3
Molecular Mass: 329.43328
Monoisotopic Mass: 329.19909373
SMILES and InChIs

SMILES:
C(=O)(N1CCC2(CC1)CCOCC2)c1cc(OCC(=C)C)ccc1
Canonical SMILES:
CC(=C)COc1cccc(c1)C(=O)N1CCC2(CC1)CCOCC2
InChI:
InChI=1S/C20H27NO3/c1-16(2)15-24-18-5-3-4-17(14-18)19(22)21-10-6-20(7-11-21)8-12-23-13-9-20/h3-5,14H,1,6-13,15H2,2H3
InChIKey:
GBAKHWHVZVBIIR-UHFFFAOYSA-N

Cite this record

CBID:323292 http://www.chembase.cn/molecule-323292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxa-9-azaspiro[5.5]undecane
IUPAC Traditional name
9-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxa-9-azaspiro[5.5]undecane
Synonyms
9-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxa-9-azaspiro[5.5]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.703094  LogD (pH = 7.4) 2.703094 
Log P 2.703094  Molar Refractivity 95.5527 cm3
Polarizability 36.767265 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.94  LOG S -4.11 
Polar Surface Area 38.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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