Metabolite Irbesartan derivative M7
- Name
- Irbesartan derivative M7
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2E7LC67Q7U
- CAS number
- Not Available
- Weight
- Average: 444.5288
Monoisotopic: 444.22737417 - Chemical Formula
- C25H28N6O2
- InChI Key
- SGLAKMDXJPVHBY-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H28N6O2/c1-2-3-8-22-26-25(14-13-19(32)15-25)24(33)31(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)23-27-29-30-28-23/h4-7,9-12,19,32H,2-3,8,13-16H2,1H3,(H,27,28,29,30)
- IUPAC Name
- 2-butyl-7-hydroxy-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one
- SMILES
- CCCCC1=NC2(CCC(O)C2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
- Reactions
- Irbesartan Irbesartan derivative M7
- Irbesartan derivative M7 Irbesartan derivative M1
- Irbesartan derivative M1 Irbesartan derivative M2
- Irbesartan derivative M7 Irbesartan derivative M1
- Irbesartan Irbesartan derivative M7
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.81268 predictedDeepCCS 1.0 (2019) [M-H]- 197.81268 predictedDeepCCS 1.0 (2019) [M+H]+ 200.20827 predictedDeepCCS 1.0 (2019) [M+H]+ 200.20827 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.18858 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.18858 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0295 mg/mL ALOGPS logP 3 ALOGPS logP 4.01 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.85 Chemaxon pKa (Strongest Basic) 3.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.36 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 138.34 m3·mol-1 Chemaxon Polarizability 48.32 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon