N-Methylalbine
PubChem CID: 160872
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| Compound Synonyms | N-Methylalbine, 6822-63-5, DTXSID50987736, (1S,2R,9R)-11-But-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one, 1,5-Methano-10H-pyrido(1,2-a)(1,5)diazocin-10-one, 1,2,3,4,5,6,11,11a-octahydro-3-methyl-2-(2-propenyl)-, (1S-(1alpha,2alpha,5alpha,11aalpha))-, 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 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEFLZWOIQICVRH-VNHYZAJKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.655 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.536 |
| Compound Name | N-Methylalbine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2655947999999997 |
| Inchi | InChI=1S/C15H22N2O/c1-2-3-5-16-9-12-7-13(11-16)15-8-14(18)4-6-17(15)10-12/h2,4,6,12-13,15H,1,3,5,7-11H2/t12-,13+,15-/m1/s1 |
| Smiles | C=CCCN1C[C@H]2C[C@@H](C1)[C@H]3CC(=O)C=CN3C2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients