Metabolite Aranidipine M-3
- Name
- Aranidipine M-3
- Description
- Not Available
- Structure
Structure for Aranidipine M-3
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 386.36
Monoisotopic: 386.111400928 - Chemical Formula
- C19H18N2O7
- InChI Key
- ARNBUCMRAJIKLA-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8H,9H2,1-4H3
- IUPAC Name
- 3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OCC(C)=O)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.623 predictedDeepCCS 1.0 (2019) [M+H]+ 181.01857 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.57614 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0293 mg/mL ALOGPS logP 2.44 ALOGPS logP 2.42 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 17.36 Chemaxon pKa (Strongest Basic) 3.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 128.38 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 99.23 m3·mol-1 Chemaxon Polarizability 37.1 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon