Metabolite Remoxipride Metabolite FLA 850
- Name
- Remoxipride Metabolite FLA 850
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 385.258
Monoisotopic: 384.06847 - Chemical Formula
- C16H21BrN2O4
- InChI Key
- KKMILKURSZZOAM-JTQLQIEISA-N
- InChI
- InChI=1S/C16H21BrN2O4/c1-4-19-10(5-8-13(19)20)9-18-16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,21)/t10-/m0/s1
- IUPAC Name
- 3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide
- SMILES
- CCN1[C@H](CNC(=O)C2=C(OC)C=CC(Br)=C2OC)CCC1=O
- Reactions
- Remoxipride Remoxipride Metabolite FLA 850
- Remoxipride Metabolite FLA 850 Remoxipride Metabolite NCL 118
- Remoxipride Metabolite NCL 118 Remoxipride Metabolite NCM 009
- Remoxipride Metabolite FLA 850 Remoxipride Metabolite NCM 001
- Remoxipride Metabolite NCM 001 Remoxipride Metabolite NCM 009
- Remoxipride Metabolite FLA 850 Remoxipride Metabolite NCL 118
- Remoxipride Remoxipride Metabolite FLA 850
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.14804 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5061 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.59924 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.152 mg/mL ALOGPS logP 2.18 ALOGPS logP 1.39 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 13.06 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.87 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 90.19 m3·mol-1 Chemaxon Polarizability 36.14 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon