Metabolite 3-OH-ropivacaine
- Name
- 3-OH-ropivacaine
- Description
- Not Available
- Structure
Structure for 3-OH-ropivacaine
- Synonyms
- Not Available
- UNII
- L9A41F1FKO
- CAS number
- Not Available
- Weight
- Average: 290.407
Monoisotopic: 290.199428085 - Chemical Formula
- C17H26N2O2
- InChI Key
- IXOVDWXTIIYVOJ-AWEZNQCLSA-N
- InChI
- InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1
- IUPAC Name
- (2S)-N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
- SMILES
- [H]N(C(=O)[C@@]1([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C(C([H])=C([H])C(O)=C1C([H])([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.80408 predictedDeepCCS 1.0 (2019) [M+H]+ 173.16206 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.25523 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C16573
- ChemSpider
- 30791784
- ChEBI
- 80576
- ZINC
- ZINC000030731123
- Predicted Properties
Property Value Source logP 3.77 Chemaxon pKa (Strongest Acidic) 10.04 Chemaxon pKa (Strongest Basic) 7.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.57 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.57 m3·mol-1 Chemaxon Polarizability 33.4 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