(1S,2R,3S,5S,6S)-2-(hydroxymethyl)-3-[(2S)-2-hydroxypropyl]-1'-methylspiro[8-azabicyclo[3.2.1]octane-6,3'-indole]-2'-one
PubChem CID: 118715168
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3338250 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S,5S,6S)-2-(hydroxymethyl)-3-[(2S)-2-hydroxypropyl]-1'-methylspiro[8-azabicyclo[3.2.1]octane-6,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPPHWJNQDGTLDY-TZWUEZEISA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.32 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.514 |
| Compound Name | (1S,2R,3S,5S,6S)-2-(hydroxymethyl)-3-[(2S)-2-hydroxypropyl]-1'-methylspiro[8-azabicyclo[3.2.1]octane-6,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3292032000000007 |
| Inchi | InChI=1S/C19H26N2O3/c1-11(23)7-12-8-17-19(9-15(20-17)13(12)10-22)14-5-3-4-6-16(14)21(2)18(19)24/h3-6,11-13,15,17,20,22-23H,7-10H2,1-2H3/t11-,12+,13+,15-,17-,19-/m0/s1 |
| Smiles | C[C@@H](C[C@@H]1C[C@H]2[C@]3(C[C@@H]([C@@H]1CO)N2)C4=CC=CC=C4N(C3=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients