1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
PubChem CID: 164599
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| Compound Synonyms | AKOS030242114 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC1)CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | O=CCCCCCN5C)))))))C[C@@H]CCCN5C |
| Heavy Atom Count | 16.0 |
| Scaffold Graph Node Level | OC(CC1CCCN1)CC1CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24N2O |
| Scaffold Graph Node Bond Level | O=C(CC1CCCN1)CC1CCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBIACKKLGVLFZ-PXYINDEMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.675 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.608 |
| Synonyms | bellaradine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5969575999999996 |
| Inchi | InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12?/m0/s1 |
| Smiles | CN1CCC[C@H]1CC(=O)CC2CCCN2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all