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3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

ChemBase ID: 341756
Molecular Formular: C28H33FN2O3
Molecular Mass: 464.5716232
Monoisotopic Mass: 464.24752115
SMILES and InChIs

SMILES:
C(#Cc1ccc(CN2CCC3(OC(CNC(=O)c4cc(F)ccc4)CC3)CC2)cc1)C(O)(C)C
Canonical SMILES:
Fc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
InChI:
InChI=1S/C28H33FN2O3/c1-27(2,33)12-10-21-6-8-22(9-7-21)20-31-16-14-28(15-17-31)13-11-25(34-28)19-30-26(32)23-4-3-5-24(29)18-23/h3-9,18,25,33H,11,13-17,19-20H2,1-2H3,(H,30,32)
InChIKey:
MLHZSWPXPMVUJK-UHFFFAOYSA-N

Cite this record

CBID:341756 http://www.chembase.cn/molecule-341756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
IUPAC Traditional name
3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
Synonyms
3-fluoro-N-({8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14064064 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 13.615045  H Acceptors
H Donor LogD (pH = 5.5) 0.7482001 
LogD (pH = 7.4) 2.4837067  Log P 3.687547 
Molar Refractivity 129.9623 cm3 Polarizability 50.300694 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.17  LOG S -7.7 
Polar Surface Area 61.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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