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9-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

ChemBase ID: 323812
Molecular Formular: C20H27N3O
Molecular Mass: 325.44788
Monoisotopic Mass: 325.2154125
SMILES and InChIs

SMILES:
n1(nccc1)Cc1ccc(CN2CCC3(CC2)CCOCC3)cc1
Canonical SMILES:
O1CCC2(CC1)CCN(CC2)Cc1ccc(cc1)Cn1cccn1
InChI:
InChI=1S/C20H27N3O/c1-10-21-23(11-1)17-19-4-2-18(3-5-19)16-22-12-6-20(7-13-22)8-14-24-15-9-20/h1-5,10-11H,6-9,12-17H2
InChIKey:
FXQCQHMYIHHVIO-UHFFFAOYSA-N

Cite this record

CBID:323812 http://www.chembase.cn/molecule-323812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
IUPAC Traditional name
9-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
Synonyms
9-[4-(1H-pyrazol-1-ylmethyl)benzyl]-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) -0.35815787  LogD (pH = 7.4) 1.3409605 
Log P 2.6818917  Molar Refractivity 108.8317 cm3
Polarizability 37.67281 Å3 Polar Surface Area 30.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -2.19 
Polar Surface Area 30.29 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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