(1s,5r,11Ar)-3-(but-3-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10h-1,5-methanopyrido[1,2-a][1,5]diazocin-10-one
Basic information
- CAS
6822-63-5- Standard SMILES
C=CCCN1C[C@H]2C[C@@H](C1)[C@H]1CC(=O)C=CN1C2- InChIKey
QEFLZWOIQICVRH-VNHYZAJKSA-N- Molecular formula
- C15H22N2O
- Average molar mass
- 246.35 g/mol
- Monoisotopic mass
- 246.17321333
Overview
(1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one has been reported in Lupinus pilosus, Lupinus cosentinii, and other organisms with data available.
Names & identifiers
- Preferred name
- (1s,5r,11Ar)-3-(but-3-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10h-1,5-methanopyrido[1,2-a][1,5]diazocin-10-one
- IUPAC
- (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
- English name
- N-methylalbine
- Molecular formula
- C15H22N2O
- Molecular weight
- 246.35
Names & synonyms
(1s,5r,11ar)-3-(but-3-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10h-1,5-methanopyrido[1,2-a][1,5]diazocin-10-oneDTXSID50987736(1S,2R,9R)-11-But-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one3-(But-3-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10H-1,5-methanopyrido[1,2-a][1,5]diazocin-10-oneN-methylalbine1,5-Methano-10H-pyrido[1,2-a][1,5]diazocin-10-one, 3-(3-buten-1-yl)-1,2,3,4,5,6,11,11a-octahydro-, (1S,5R,11aR)-
Database identifiers
- CAS
6822-63-5- PubChem CID
- 160872
- DTXSID
DTXSID50987736- Nikkaji
- J419.827A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 371.4 · 371.4±42.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 8.85 · 8.85±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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