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N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

ChemBase ID: 321860
Molecular Formular: C21H23F3N2O4S2
Molecular Mass: 488.5435296
Monoisotopic Mass: 488.10513389
SMILES and InChIs

SMILES:
S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)Cc3c(cc(cc3F)F)F)CC2)CC1
Canonical SMILES:
O=C(Cc1c(F)cc(cc1F)F)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
InChI:
InChI=1S/C21H23F3N2O4S2/c22-14-10-17(23)16(18(24)11-14)12-19(27)25-13-15-3-4-21(30-15)5-7-26(8-6-21)32(28,29)20-2-1-9-31-20/h1-2,9-11,15H,3-8,12-13H2,(H,25,27)
InChIKey:
RNUXAKZKDFTDLC-UHFFFAOYSA-N

Cite this record

CBID:321860 http://www.chembase.cn/molecule-321860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
IUPAC Traditional name
N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
Synonyms
N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11206118 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)
Acid pKa 12.465678  H Acceptors
H Donor LogD (pH = 5.5) 2.6078944 
LogD (pH = 7.4) 2.607891  Log P 2.6078944 
Molar Refractivity 112.616 cm3 Polarizability 43.902 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.24  LOG S -6.53 
Polar Surface Area 75.71 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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