(3S,6R,12aS)-10-chloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,12,12a-hexahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione
PubChem CID: 102599563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,6R,12aS)-10-chloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,12,12a-hexahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H18ClN3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYCDAFKGSCALDQ-AGIUHOORSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -1.997 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.357 |
| Compound Name | (3S,6R,12aS)-10-chloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,12,12a-hexahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.099 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 363.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1113662 |
| Inchi | InChI=1S/C17H18ClN3O4/c18-14-7-6-13-17(25)20-12(9-22)16(24)19-11(8-15(23)21(13)14)10-4-2-1-3-5-10/h1-5,7,11-13,22H,6,8-9H2,(H,19,24)(H,20,25)/t11-,12+,13+/m1/s1 |
| Smiles | C1C=C(N2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](CC2=O)C3=CC=CC=C3)CO)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients