Metabolite Irbesartan derivative M6
- Name
- Irbesartan derivative M6
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 805800E144
- CAS number
- Not Available
- Weight
- Average: 442.5129
Monoisotopic: 442.211724106 - Chemical Formula
- C25H26N6O2
- InChI Key
- MIGTZGLTQNODIS-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H26N6O2/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/h2-3,6-7,9-12H,4-5,8,13-16H2,1H3,(H,27,28,29,30)
- IUPAC Name
- 2-(3-oxobutyl)-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
- Irbesartan Irbesartan derivative M4
- Irbesartan derivative M4 Irbesartan derivative M1
- Irbesartan derivative M1 Irbesartan derivative M2
- Irbesartan derivative M4 Irbesartan derivative M6
- Irbesartan derivative M6 Irbesartan derivative M2
- Irbesartan derivative M4 Irbesartan derivative M1
- Irbesartan Irbesartan derivative M4
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.41618 predictedDeepCCS 1.0 (2019) [M+H]+ 194.77419 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.56087 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083688
- Predicted Properties
Property Value Source Water Solubility 0.0225 mg/mL ALOGPS logP 3.33 ALOGPS logP 4.14 Chemaxon logS -4.3 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 1 Chemaxon Polar Surface Area 104.2 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 137.33 m3·mol-1 Chemaxon Polarizability 47.68 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