(1S,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
PubChem CID: 442949
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| Compound Synonyms | (-)-Cytisine, Cytisine, Sophorine, Baptitoxine, MFCD00136048, SCHEMBL1500421, (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one, BCP13689, PDSP2_000459, STK080772, AKOS001476219, (1S,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, (1S,9S)-3,11-Diazatricyclo[7.3.1.03,8]trideca-5,7-dien-4-one |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C11H14N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANJTVLIZGCUXLD-IUCAKERBSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | 0.561 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.769 |
| Compound Name | (1S,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.136768057142857 |
| Inchi | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m0/s1 |
| Smiles | C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients