Metabolite 3-OH-maprotiline
- Name
- 3-OH-maprotiline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 293.41
Monoisotopic: 293.177964365 - Chemical Formula
- C20H23NO
- InChI Key
- XEIQDMGVTYYHBG-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-8-7-14(22)13-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3
- IUPAC Name
- 1-[3-(methylamino)propyl]tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-4-ol
- SMILES
- [H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C12C3=C([H])C([H])=C([H])C([H])=C3C([H])(C3=C([H])C([H])=C(O)C([H])=C13)C([H])([H])C2([H])[H]
- Reactions
- Maprotiline 3-OH-maprotiline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.98802 predictedDeepCCS 1.0 (2019) [M+H]+ 176.88344 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.85066 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00169 mg/mL ALOGPS logP 4.51 ALOGPS logP 3.23 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) 10.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 101.28 m3·mol-1 Chemaxon Polarizability 34.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon