(1'S,2'R,3S,3'S,5'S)-2'-(hydroxymethyl)-3'-[(2S)-2-hydroxypropyl]spiro[1H-indole-3,6'-8-azabicyclo[3.2.1]octane]-2-one
PubChem CID: 118715148
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| Compound Synonyms | CHEMBL3338226 |
|---|---|
| Topological Polar Surface Area | 81.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1'S,2'R,3S,3'S,5'S)-2'-(hydroxymethyl)-3'-[(2S)-2-hydroxypropyl]spiro[1H-indole-3,6'-8-azabicyclo[3.2.1]octane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C18H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPMZMDMYYCLKMQ-NVMBSAOKSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -1.654 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.601 |
| Compound Name | (1'S,2'R,3S,3'S,5'S)-2'-(hydroxymethyl)-3'-[(2S)-2-hydroxypropyl]spiro[1H-indole-3,6'-8-azabicyclo[3.2.1]octane]-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.332229678260869 |
| Inchi | InChI=1S/C18H24N2O3/c1-10(22)6-11-7-16-18(8-15(19-16)12(11)9-21)13-4-2-3-5-14(13)20-17(18)23/h2-5,10-12,15-16,19,21-22H,6-9H2,1H3,(H,20,23)/t10-,11+,12+,15-,16-,18-/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=C4NC3=O)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