(1S,2R,3S,5S,6S)-9-[(1S)-1-hydroxyethyl]-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]dec-8-ene-5,3'-indole]-2'-one
PubChem CID: 118715162
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| Compound Synonyms | CHEMBL3338240 |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S,5S,6S)-9-[(1S)-1-hydroxyethyl]-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]dec-8-ene-5,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMUKCVFYBRHDBC-PTUZJUNJSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.851 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.206 |
| Compound Name | (1S,2R,3S,5S,6S)-9-[(1S)-1-hydroxyethyl]-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]dec-8-ene-5,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2230226000000006 |
| Inchi | InChI=1S/C20H24N2O3/c1-11(24)13-9-22-17-8-20(18(22)7-12(13)14(17)10-23)15-5-3-4-6-16(15)21(2)19(20)25/h3-6,9,11-12,14,17-18,23-24H,7-8,10H2,1-2H3/t11-,12+,14+,17-,18-,20-/m0/s1 |
| Smiles | C[C@@H](C1=CN2[C@H]3C[C@H]1[C@H]([C@@H]2C[C@]34C5=CC=CC=C5N(C4=O)C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients