Metabolite Verapamil metabolite D-715 (PR-22)
- Name
- Verapamil metabolite D-715 (PR-22)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 426.5485
Monoisotopic: 426.251857586 - Chemical Formula
- C25H34N2O4
- InChI Key
- VAUMWVGUBVPENJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)21(28)16-20)12-6-13-27-14-11-19-7-9-23(30-4)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3
- IUPAC Name
- 5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-hydroxy-4-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- SMILES
- COC1=C(O)C=C(C=C1)C(CCCNCCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C
- Reactions
- Verapamil Norverapamil
- Norverapamil Verapamil metabolite D-715 (PR-22)
- Norverapamil Verapamil metabolite D-620
- Verapamil Norverapamil
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.84732 predictedDeepCCS 1.0 (2019) [M+H]+ 205.20532 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.84465 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00524 mg/mL ALOGPS logP 4.4 ALOGPS logP 3.74 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 10.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.74 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 122.87 m3·mol-1 Chemaxon Polarizability 49.5 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