Metabolite didesmethylclomipramine
- Name
- didesmethylclomipramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8R3702101D
- CAS number
- Not Available
- Weight
- Average: 286.799
Monoisotopic: 286.123676325 - Chemical Formula
- C17H19ClN2
- InChI Key
- LHDZEFLZJRLKPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19ClN2/c18-15-9-8-14-7-6-13-4-1-2-5-16(13)20(11-3-10-19)17(14)12-15/h1-2,4-5,8-9,12H,3,6-7,10-11,19H2
- IUPAC Name
- 3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propan-1-amine
- SMILES
- NCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
- Reactions
- Clomipramine Desmethylclomipramine
- Desmethylclomipramine didesmethylclomipramine
- Clomipramine Desmethylclomipramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.05217 predictedDeepCCS 1.0 (2019) [M+H]+ 162.41017 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.50331 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2342197
- ChEMBL
- CHEMBL3612724
- Predicted Properties
Property Value Source Water Solubility 0.0173 mg/mL ALOGPS logP 3.79 ALOGPS logP 4.07 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 9.62 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.34 m3·mol-1 Chemaxon Polarizability 31.96 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon