Metabolite Aranidipine M-1
- Name
- Aranidipine M-1
- Description
- Not Available
- Structure
Structure for Aranidipine M-1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 390.392
Monoisotopic: 390.142701056 - Chemical Formula
- C19H22N2O7
- InChI Key
- ZRMYVWHQZOHYKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H22N2O7/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/h5-8,10,17,20,22H,9H2,1-4H3
- IUPAC Name
- 3-(2-hydroxypropyl) 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1N(=O)=O)C(=O)OCC(C)O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.03984 predictedDeepCCS 1.0 (2019) [M+H]+ 189.39784 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.8001 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8425273
- Predicted Properties
Property Value Source Water Solubility 0.043 mg/mL ALOGPS logP 2.35 ALOGPS logP 1.54 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.83 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 130.68 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 102.88 m3·mol-1 Chemaxon Polarizability 38.64 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