(1S,2S,4aR,8aR)-2-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxamide
PubChem CID: 101821164
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| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4aR,8aR)-2-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXCDOPSOGKREDB-FLTJSSMESA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.98 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.467 |
| Compound Name | (1S,2S,4aR,8aR)-2-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4850328307692315 |
| Inchi | InChI=1S/C22H29NO3/c1-14(2)12-23-22(24)21-17-6-4-3-5-15(17)7-9-18(21)16-8-10-19-20(11-16)26-13-25-19/h7-11,14-15,17-18,21H,3-6,12-13H2,1-2H3,(H,23,24)/t15-,17-,18-,21+/m1/s1 |
| Smiles | CC(C)CNC(=O)[C@H]1[C@@H]2CCCC[C@@H]2C=C[C@@H]1C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients