Metabolite Ketoconazole epoxide intermediate
- Name
- Ketoconazole epoxide intermediate
- Description
- Not Available
- Structure
Structure for Ketoconazole epoxide intermediate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 547.43
Monoisotopic: 546.1436754 - Chemical Formula
- C26H28Cl2N4O5
- InChI Key
- FYHVPBKLDVZOKC-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H28Cl2N4O5/c1-17(33)30-8-10-31(11-9-30)19-3-5-20(6-4-19)34-13-21-14-35-26(37-21,15-32-16-29-24-25(32)36-24)22-7-2-18(27)12-23(22)28/h2-7,12,16,21,24-25H,8-11,13-15H2,1H3
- IUPAC Name
- 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-({6-oxa-2,4-diazabicyclo[3.1.0]hex-3-en-2-yl}methyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one
- SMILES
- CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC4OC34)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.5187 predictedDeepCCS 1.0 (2019) [M+H]+ 215.91428 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.32332 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.13 Chemaxon pKa (Strongest Acidic) 14.39 Chemaxon pKa (Strongest Basic) 3.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 79.37 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 137.86 m3·mol-1 Chemaxon Polarizability 55.6 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon