methyl (2R,5S)-5-[(9R,9aS)-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl]-2-methyl-4-oxoheptanoate
PubChem CID: 12116762
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,5S)-5-[(9R,9aS)-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl]-2-methyl-4-oxoheptanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUHKGPDBRUDFLM-BARDWOONSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.413 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.097 |
| Compound Name | methyl (2R,5S)-5-[(9R,9aS)-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl]-2-methyl-4-oxoheptanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 323.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5613846000000007 |
| Inchi | InChI=1S/C18H29NO4/c1-4-13(16(20)11-12(2)18(22)23-3)14-7-5-6-10-19-15(14)8-9-17(19)21/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15+/m1/s1 |
| Smiles | CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)C(=O)C[C@@H](C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients