(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
PubChem CID: 118715146
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3338224 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEZFIXTXFGQQGQ-HRAZGZGXSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.533 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.664 |
| Compound Name | (1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0104218 |
| Inchi | InChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12?,13-,14-,17+,18+,20-/m1/s1 |
| Smiles | CC(C[C@@H]1C[C@H]2[C@@]3(C[C@H]4[C@@H]1COCN24)C5=CC=CC=C5N(C3=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients