Metabolite Active Metabolite of Rabeprazole
- Name
- Active Metabolite of Rabeprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 342.435
Monoisotopic: 342.127622589 - Chemical Formula
- C18H20N3O2S
- InChI Key
- HGSXCFCOXJLVEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20N3O2S/c1-13-11-20-14(10-17(13)23-9-5-8-22-2)12-24-21-16-7-4-3-6-15(16)19-18(20)21/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3/q+1
- IUPAC Name
- 5-(3-methoxypropoxy)-4-methyl-9-thia-2lambda5,10,17-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-2-ylium
- SMILES
- COCCCOC1=C(C)C=[N+]2C3=NC4=C(C=CC=C4)N3SCC2=C1
- Reactions
- Rabeprazole Active Metabolite of Rabeprazole
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ldi-9453000000-cfa474c7447734cfd620 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.96275 predictedDeepCCS 1.0 (2019) [M+H]+ 182.32076 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.43285 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000001914575
- Predicted Properties
Property Value Source Water Solubility 0.0057 mg/mL ALOGPS logP 0.25 ALOGPS logP -0.29 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.16 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.33 m3·mol-1 Chemaxon Polarizability 38.89 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