Metabolite Mirabegron M9 metabolite
- Name
- Mirabegron M9 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 396.506
Monoisotopic: 396.161996722 - Chemical Formula
- C21H24N4O2S
- InChI Key
- PBAPPPCECJKMCM-IBGZPJMESA-N
- InChI
- InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
- IUPAC Name
- 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
- SMILES
- NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
- Reactions
- Mirabegron Mirabegron M8 metabolite
- Mirabegron M8 metabolite Mirabegron M9 metabolite
- Mirabegron Mirabegron M8 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.38074 predictedDeepCCS 1.0 (2019) [M-H]- 187.38074 predictedDeepCCS 1.0 (2019) [M-H]- 187.38074 predictedDeepCCS 1.0 (2019) [M+H]+ 189.73874 predictedDeepCCS 1.0 (2019) [M+H]+ 189.73874 predictedDeepCCS 1.0 (2019) [M+H]+ 189.73874 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.7845 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.7845 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.7845 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00412 mg/mL ALOGPS logP 2.2 ALOGPS logP 2.89 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 13.84 Chemaxon pKa (Strongest Basic) 9.62 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 100.27 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 113.23 m3·mol-1 Chemaxon Polarizability 44.2 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon