Metabolite 4'-desethyl-drotaverine
- Name
- 4'-desethyl-drotaverine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 369.461
Monoisotopic: 369.194008353 - Chemical Formula
- C22H27NO4
- InChI Key
- PRPBJKVVZLBDFY-WQRHYEAKSA-N
- InChI
- InChI=1S/C22H27NO4/c1-4-25-20-8-7-15(12-19(20)24)11-18-17-14-22(27-6-3)21(26-5-2)13-16(17)9-10-23-18/h7-8,11-14,23-24H,4-6,9-10H2,1-3H3/b18-11-
- IUPAC Name
- 5-{[(1Z)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]methyl}-2-ethoxyphenol
- SMILES
- CCOC1=C(O)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1
- Reactions
- Drotaverine 4'-desethyl-drotaverine
- 4'-desethyl-drotaverine 4'-desethyl-drotaveraldine
- Drotaverine 4'-desethyl-drotaverine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.66426 predictedDeepCCS 1.0 (2019) [M+H]+ 197.02226 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.16206 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.69 Chemaxon pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) 7.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 59.95 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.76 m3·mol-1 Chemaxon Polarizability 42.94 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