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N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide

ChemBase ID: 320151
Molecular Formular: C22H27FN2O2S
Molecular Mass: 402.5253832
Monoisotopic Mass: 402.17772733
SMILES and InChIs

SMILES:
N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)Cc3cscc3)CC2)CC1
Canonical SMILES:
O=C(Cc1ccsc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
InChI:
InChI=1S/C22H27FN2O2S/c23-20-4-2-1-3-18(20)15-25-10-8-22(9-11-25)7-5-19(27-22)14-24-21(26)13-17-6-12-28-16-17/h1-4,6,12,16,19H,5,7-11,13-15H2,(H,24,26)
InChIKey:
JMBYWMXXZOBRTK-UHFFFAOYSA-N

Cite this record

CBID:320151 http://www.chembase.cn/molecule-320151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
IUPAC Traditional name
N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
Synonyms
N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(3-thienyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 15.352582  H Acceptors
H Donor LogD (pH = 5.5) 0.21301486 
LogD (pH = 7.4) 1.9723501  Log P 3.0445085 
Molar Refractivity 109.6147 cm3 Polarizability 42.30457 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.26  LOG S -5.23 
Polar Surface Area 41.57 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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