Metabolite Irbesartan derivative M4
- Name
- Irbesartan derivative M4
- Description
- Not Available
- Structure
Structure for Irbesartan derivative M4
- Synonyms
- Not Available
- UNII
- 39R6PS8NF0
- CAS number
- Not Available
- Weight
- Average: 444.5288
Monoisotopic: 444.22737417 - Chemical Formula
- C25H28N6O2
- InChI Key
- YASLDPAAWWZGIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H28N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12,17,32H,4-5,8,13-16H2,1H3,(H,27,28,29,30)
- IUPAC Name
- 2-(3-hydroxybutyl)-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
- CC(O)CCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.50055 predictedDeepCCS 1.0 (2019) [M+H]+ 195.85854 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.39987 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0262 mg/mL ALOGPS logP 3.12 ALOGPS logP 3.99 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.85 Chemaxon pKa (Strongest Basic) 4.01 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 138.46 m3·mol-1 Chemaxon Polarizability 48.47 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