(1R,2S,4S,5R,7S,9R)-1',9-dimethyl-2-(2-oxopropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
PubChem CID: 15884897
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| Compound Synonyms | CHEMBL3338247 |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,5R,7S,9R)-1',9-dimethyl-2-(2-oxopropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUFCKBIZSJGNAI-RKBASDMCSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.873 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.603 |
| Compound Name | (1R,2S,4S,5R,7S,9R)-1',9-dimethyl-2-(2-oxopropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.065459230769231 |
| Inchi | InChI=1S/C21H26N2O3/c1-12(24)8-14-9-19-21(10-18-15(14)11-26-13(2)23(18)19)16-6-4-5-7-17(16)22(3)20(21)25/h4-7,13-15,18-19H,8-11H2,1-3H3/t13-,14-,15-,18+,19+,21-/m1/s1 |
| Smiles | C[C@@H]1N2[C@H]3C[C@H]([C@H]([C@@H]2C[C@@]34C5=CC=CC=C5N(C4=O)C)CO1)CC(=O)C |
| 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