Metabolite (R)-mianserin, N-Desmethyl
- Name
- (R)-mianserin, N-Desmethyl
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 250.345
Monoisotopic: 250.146998588 - Chemical Formula
- C17H18N2
- InChI Key
- ZBILSSSEXRZGKS-KRWDZBQOSA-N
- InChI
- InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1
- IUPAC Name
- (7R)-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene
- SMILES
- [H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C(C([H])=C([H])C([H])=C1[H])[C@@]1([H])N2C([H])([H])C([H])([H])NC1([H])[H]
- Reactions
- Mianserin (R)-mianserin, N-Desmethyl
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.95767 predictedDeepCCS 1.0 (2019) [M+H]+ 167.78256 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.74309 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 135674
- ZINC
- ZINC000005162702
- Predicted Properties
Property Value Source Water Solubility 0.166 mg/mL ALOGPS logP 2.96 ALOGPS logP 3.45 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 8.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.27 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 79.2 m3·mol-1 Chemaxon Polarizability 28.65 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