Metabolite 9'-desmethylgranisetron
- Name
- 9'-desmethylgranisetron
- Description
- Not Available
- Structure
Structure for 9'-desmethylgranisetron
- Synonyms
- Not Available
- UNII
- KC8X636ZZE
- CAS number
- Not Available
- Weight
- Average: 298.3828
Monoisotopic: 298.179361346 - Chemical Formula
- C17H22N4O
- InChI Key
- GHVQAOGYNZNTIA-CLLJXQQHSA-N
- InChI
- InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20)/t11-,12+,13-
- IUPAC Name
- N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide
- SMILES
- [H][C@]12CCC[C@]([H])(C[C@@H](C1)NC(=O)C1=NNC3=CC=CC=C13)N2C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.8545384 predictedDarkChem Lite v0.1.0 [M-H]- 174.91817 predictedDeepCCS 1.0 (2019) [M+H]+ 181.5420384 predictedDarkChem Lite v0.1.0 [M+H]+ 177.31374 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.8989384 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.59135 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061061
- ChemSpider
- 30778618
- ZINC
- ZINC000100054819
- Predicted Properties
Property Value Source Water Solubility 0.0638 mg/mL ALOGPS logP 2.57 ALOGPS logP 1.42 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10 Chemaxon pKa (Strongest Basic) 8.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.61 m3·mol-1 Chemaxon Polarizability 33.32 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon