Metabolite Finerenone M8 Metabolite
- Name
- Finerenone M8 Metabolite
- Description
- Not Available
- Structure
Structure for Finerenone M8 Metabolite
- Synonyms
- Not Available
- UNII
- J89R82BS37
- CAS number
- Not Available
- Weight
- Average: 442.428
Monoisotopic: 442.148849064 - Chemical Formula
- C21H22N4O7
- InChI Key
- ZEARZJDOXMUTHJ-VUZGARFFSA-N
- InChI
- InChI=1S/C21H22N4O7/c1-4-32-17-14-15(11-6-5-10(8-22)7-13(11)31-3)21(30,19(23)28)20(2,29)25-16(14)12(9-24-17)18(26)27/h5-7,9,15,25,29-30H,4H2,1-3H3,(H2,23,28)(H,26,27)/t15-,20?,21?/m0/s1
- IUPAC Name
- (4S)-3-carbamoyl-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,3-dihydroxy-2-methyl-1,2,3,4-tetrahydro-1,6-naphthyridine-8-carboxylic acid
- SMILES
- CCOC1=NC=C(C(O)=O)C2=C1[C@H](C1=CC=C(C=C1OC)C#N)C(O)(C(N)=O)C(C)(O)N2
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.83028 predictedDeepCCS 1.0 (2019) [M+H]+ 200.22585 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.13837 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.269 mg/mL ALOGPS logP 0.61 ALOGPS logP -0.97 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.69 Chemaxon pKa (Strongest Basic) 7.17 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 188.02 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.9 m3·mol-1 Chemaxon Polarizability 42.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon