(1S,5R)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
PubChem CID: 6713952
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| Compound Synonyms | (-)-Cytisine, Prestwick0_000624, Prestwick1_000624, Prestwick2_000624, SPBio_002807, SCHEMBL13595657, HMS1569N10, (1S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, (1S,5R)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-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 | 1.0 |
| Iupac Name | (1S)-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-GKAPJAKFSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | 0.63 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.602 |
| Compound Name | (1S,5R)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-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]2CNCC1CN3C2=CC=CC3=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thermopsis Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Alternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thermopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients