Loline dihydrochloride
PubChem CID: 67821499
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| Compound Synonyms | Loline dihydrochloride, 25161-92-6, (+)-Loline dihydrochloride, Loline, dihydrochloride, Loline dihydrochloride [MI], (+)-LolineDihydrochloride, 4YH4A7JB42, (2R,3R,3aS,4S,6aS)-Hexahydro-N-methyl-2,4-methano-4H-furo(3,2-b)pyrrol-3-amine dihydrochloride, 2,4-Methano-4H-furo(3,2-b)pyrrol-3-amine, hexahydro-N-methyl-, hydrochloride (1:2), (2R,3R,3aS,4S,6aS)-, (1R,3S,7S,8R)-N-methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine, dihydrochloride, (2R,3R,3aS,4S,6aS)-Hexahydro-N-methyl-2,4-methano-4H-furo[3,2-b]pyrrol-3-amine dihydrochloride, UNII-4YH4A7JB42, SCHEMBL9300641, Q27260674 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 24.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC1C2C3 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CN[C@H][C@H]CN[C@@H]5[C@@H]O6)CC5.Cl.Cl |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Loline alkaloids and derivatives |
| Scaffold Graph Node Level | C1CN2CC3CC2C1O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,7S,8R)-N-methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine, dihydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16Cl2N2O |
| Scaffold Graph Node Bond Level | C1CN2CC3CC2C1O3 |
| Inchi Key | KXMCKXCWMVJECG-PZJCLCORSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | loline dihydrochloride |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CNC, COC, Cl |
| Compound Name | Loline dihydrochloride |
| Exact Mass | 226.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.064 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 227.13 |
| Gi Absorption | True |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14N2O.2ClH/c1-9-7-6-4-10-3-2-5(11-6)8(7)10, , /h5-9H,2-4H2,1H3, 2*1H/t5-,6+,7-,8+, , /m0../s1 |
| Smiles | CN[C@H]1[C@H]2CN3[C@@H]1[C@@H](O2)CC3.Cl.Cl |
| 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 Lolium Temulentum (Plant) Rel Props:Reference:ISBN:9780387706375