Metabolite Dehydronicardipine
- Name
- Dehydronicardipine
- Description
- Not Available
- Structure
Structure for Dehydronicardipine
- Synonyms
- Not Available
- UNII
- G8XP54WU6F
- CAS number
- Not Available
- Weight
- Average: 477.517
Monoisotopic: 477.189985601 - Chemical Formula
- C26H27N3O6
- InChI Key
- GROZWIBBDLLXKU-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3
- IUPAC Name
- 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OCCN(C)CC2=CC=CC=C2)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.6210835 predictedDarkChem Lite v0.1.0 [M-H]- 184.68254 predictedDeepCCS 1.0 (2019) [M+H]+ 228.0555835 predictedDarkChem Lite v0.1.0 [M+H]+ 187.00758 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.4517835 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.748 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2284947
- ZINC
- ZINC000022055545
- PDBe Ligand
- 93U
- Predicted Properties
Property Value Source Water Solubility 0.00324 mg/mL ALOGPS logP 4.08 ALOGPS logP 4.36 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 8.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 111.87 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 131.22 m3·mol-1 Chemaxon Polarizability 50.23 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