(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-1H-indole]-2'-one
PubChem CID: 118715145
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| Compound Synonyms | CHEMBL3338223 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-1H-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYNJMVMYCWTBLH-TVHUVIFXSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.888 |
| Compound Name | (1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-1H-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8111544 |
| Inchi | InChI=1S/C19H24N2O3/c1-11(22)6-12-7-17-19(8-16-13(12)9-24-10-21(16)17)14-4-2-3-5-15(14)20-18(19)23/h2-5,11-13,16-17,22H,6-10H2,1H3,(H,20,23)/t11?,12-,13-,16+,17+,19-/m1/s1 |
| Smiles | CC(C[C@@H]1C[C@H]2[C@@]3(C[C@H]4[C@@H]1COCN24)C5=CC=CC=C5NC3=O)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