(9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
PubChem CID: 12116760
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| Topological Polar Surface Area | 46.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUNHIIHOHQDVJJ-SEBNEYGDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -3.019 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.417 |
| Compound Name | (9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 293.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1621234000000005 |
| Inchi | InChI=1S/C17H27NO3/c1-3-12(15-10-11(2)17(20)21-15)13-6-4-5-9-18-14(13)7-8-16(18)19/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14+,15+/m1/s1 |
| Smiles | CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)[C@@H]3C[C@H](C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients