Metabolite Remoxipride Metabolite NCM 001
- Name
- Remoxipride Metabolite NCM 001
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 401.257
Monoisotopic: 400.063385 - Chemical Formula
- C16H21BrN2O5
- InChI Key
- KNTUAXAXCJZADJ-MRXNPFEDSA-N
- InChI
- InChI=1S/C16H21BrN2O5/c1-4-19-12(20)7-8-16(19,22)9-18-15(21)13-11(23-2)6-5-10(17)14(13)24-3/h5-6,22H,4,7-9H2,1-3H3,(H,18,21)/t16-/m1/s1
- IUPAC Name
- 3-bromo-N-{[(2R)-1-ethyl-2-hydroxy-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide
- SMILES
- CCN1C(=O)CC[C@@]1(O)CNC(=O)C1=C(OC)C=CC(Br)=C1OC
- 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]- 171.29764 predictedDeepCCS 1.0 (2019) [M+H]+ 173.65565 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.17638 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.625 mg/mL ALOGPS logP 1 ALOGPS logP 0.97 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 12.54 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.1 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 91.76 m3·mol-1 Chemaxon Polarizability 36.84 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