(1'S,3R,4'R,7'R,8'S)-2',2',7'-trimethylspiro[1H-indole-3,6'-3-azatricyclo[5.2.2.04,8]undecane]-2-one
PubChem CID: 10957881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'S,3R,4'R,7'R,8'S)-2',2',7'-trimethylspiro[1H-indole-3,6'-3-azatricyclo[5.2.2.04,8]undecane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H26N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYZIAUTYRXFEJC-VSLCCPORSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.563 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.46 |
| Compound Name | (1'S,3R,4'R,7'R,8'S)-2',2',7'-trimethylspiro[1H-indole-3,6'-3-azatricyclo[5.2.2.04,8]undecane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.04307767826087 |
| Inchi | InChI=1S/C20H26N2O/c1-18(2)12-8-9-19(3)14(10-12)16(22-18)11-20(19)13-6-4-5-7-15(13)21-17(20)23/h4-7,12,14,16,22H,8-11H2,1-3H3,(H,21,23)/t12-,14+,16+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C[C@@H]1[C@@H](C[C@]24C5=CC=CC=C5NC4=O)NC3(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients