(+)-Nefopam
Basic information
- CAS
110011-82-0- Standard SMILES
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1- InChIKey
RGPDEAGGEXEMMM-KRWDZBQOSA-N- Molecular formula
- C17H19NO
- Average molar mass
- 253.34 g/mol
- Monoisotopic mass
- 253.14666423
Overview
(S)-nefopam is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.
Names & identifiers
- Preferred name
- (+)-Nefopam
- IUPAC
- (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
- English name
- (S)-nefopam
- Molecular formula
- C17H19NO
- Molecular weight
- 253.34
Names & synonyms
(+)-Nefopam(S)-nefopamNefopam, (S)-(1s)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1h-2,5-benzoxazocineRJ253LM2KDS-NEFOPAMCHEBI:883201H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, (1S)-(1S)-3,4,5,6-TETRAHYDRO-5-METHYL-1-PHENYL-1H-2,5-BENZOXAZOCINERefChem:67463110011-82-0(1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
Show more names
1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, (S)-(S)-(+)-NefopamUNII-RJ253LM2KDA1LX6SCHEMBL466497CHEMBL4748805SCHEMBL29517044DTXSID901318213
Database identifiers
- CAS
110011-82-0- PubChem CID
- 184147
- DTXSID
DTXSID901318213- ChEMBL
CHEMBL4748805- ChEBI
CHEBI:88320- UNII
- RJ253LM2KD
- Nikkaji
- J292.402A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 369.5 · 369.5±37.0 °C(Predicted)
- Density
- 1.064 · 1.064±0.06 g/cm3(Predicted)
- pka
- 9.16 · 9.16±0.70(Predicted)
- FDA UNII
- 253 LM2KD · RJ253LM2KD
Chemistry & industry
Additional notes
DefinitionChEBI: (S)-nefopam is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.
Related reactions
0 records
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Compound notes
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