Metabolite N-despropyl-rotigotine
- Name
- N-despropyl-rotigotine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 273.393
Monoisotopic: 273.118734925 - Chemical Formula
- C16H19NOS
- InChI Key
- RDMWWGLKUMLLTG-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H19NOS/c18-16-5-1-3-12-11-13(6-7-15(12)16)17-9-8-14-4-2-10-19-14/h1-5,10,13,17-18H,6-9,11H2
- IUPAC Name
- 6-{[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
- SMILES
- OC1=CC=CC2=C1CCC(C2)NCCC1=CC=CS1
- Reactions
- Rotigotine N-despropyl-rotigotine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.5862259 predictedDarkChem Lite v0.1.0 [M-H]- 156.46956 predictedDeepCCS 1.0 (2019) [M+H]+ 161.0662259 predictedDarkChem Lite v0.1.0 [M+H]+ 158.82755 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.5390259 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.30205 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060841
- ChemSpider
- 14617964
- ChEBI
- 174594
- Predicted Properties
Property Value Source Water Solubility 0.0115 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.34 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.97 Chemaxon pKa (Strongest Basic) 10.7 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 79.99 m3·mol-1 Chemaxon Polarizability 31.24 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