Brugine
PubChem CID: 442998
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| Compound Synonyms | Brugine, 14912-30-2, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate, DTXSID00332035, C10849, AC1L9DTW, (8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (3S)-dithiolane-3-carboxylate, CHEBI:3194, DTXCID50283129, AKOS040735761, Q27105983, 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (3S)-1,2-dithiolane-3-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O=C[C@H]SSCC5)))))OCCCCCCC7)N5C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCSS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H19NO2S2 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)C1CCSS1 |
| Inchi Key | BOJOZZSCQUTEBY-QUBJWBRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | brugine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, CSSC |
| Compound Name | Brugine |
| Exact Mass | 273.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.086 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 273.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3 |
| 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 Bruguiera Cylindrica (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Bruguiera Sexangula (Plant) Rel Props:Reference:ISBN:9788172360481