Metabolite Desmethylclozapine glucuronide
- Name
- Desmethylclozapine glucuronide
- Description
- Not Available
- Structure
Structure for Desmethylclozapine glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 488.93
Monoisotopic: 488.1462622 - Chemical Formula
- C23H25ClN4O6
- InChI Key
- ZSXDQIIVHSNNGK-GDFBDPINSA-N
- InChI
- InChI=1S/C23H25ClN4O6/c24-12-5-6-16-14(11-12)26-21(27-9-7-25-8-10-27)13-3-1-2-4-15(13)28(16)22-19(31)17(29)18(30)20(34-22)23(32)33/h1-6,11,17-20,22,25,29-31H,7-10H2,(H,32,33)/t17-,18-,19+,20-,22?/m1/s1
- IUPAC Name
- (2R,3R,4R,5S)-6-[6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@H]1[C@H](O)C(O[C@H]([C@@H]1O)C(O)=O)N1C2=CC=C(Cl)C=C2N=C(N2CCNCC2)C2=C1C=CC=C2
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.551 mg/mL ALOGPS logP 0.13 ALOGPS logP -1.3 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.91 Chemaxon pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 138.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 124.49 m3·mol-1 Chemaxon Polarizability 48.95 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon