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7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

ChemBase ID: 323432
Molecular Formular: C21H25F2N3O2
Molecular Mass: 389.4389064
Monoisotopic Mass: 389.1914835
SMILES and InChIs

SMILES:
c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(onc1C)C
Canonical SMILES:
Fc1c(cccc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)noc1C
InChI:
InChI=1S/C21H25F2N3O2/c1-14-18(15(2)28-24-14)20(27)26-10-8-21(13-26)7-4-9-25(12-21)11-16-5-3-6-17(22)19(16)23/h3,5-6H,4,7-13H2,1-2H3
InChIKey:
KLYDGFCNIXGZSP-UHFFFAOYSA-N

Cite this record

CBID:323432 http://www.chembase.cn/molecule-323432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
IUPAC Traditional name
7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
Synonyms
7-(2,3-difluorobenzyl)-2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2,7-diazaspiro[4.5]decane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11433729 external link Add to cart
Data Source Data ID Price
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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) 0.7166475  LogD (pH = 7.4) 2.2662241 
Log P 2.5243745  Molar Refractivity 103.94 cm3
Polarizability 38.316273 Å3 Polar Surface Area 49.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.78  LOG S -3.95 
Polar Surface Area 49.58 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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