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N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
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ChemBase ID:
320151
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Molecular Formular:
C22H27FN2O2S
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Molecular Mass:
402.5253832
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Monoisotopic Mass:
402.17772733
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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
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Cite this record
CBID:320151 http://www.chembase.cn/molecule-320151.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
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IUPAC Traditional name
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N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
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Synonyms
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N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(3-thienyl)acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.352582
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.21301486
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LogD (pH = 7.4)
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1.9723501
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Log P
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3.0445085
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Molar Refractivity
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109.6147 cm3
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Polarizability
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42.30457 Å3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.26
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LOG S
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-5.23
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent