Metabolite THRX-195518
- Name
- THRX-195518
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- A6X64T4LZ4
- CAS number
- Not Available
- Weight
- Average: 598.744
Monoisotopic: 598.315520468 - Chemical Formula
- C35H42N4O5
- InChI Key
- ZVPVPYWMFMUFEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C35H42N4O5/c1-37(33(40)28-13-11-26(12-14-28)25-39-19-15-29(16-20-39)34(41)42)23-24-38-21-17-30(18-22-38)44-35(43)36-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,29-30H,15-25H2,1H3,(H,36,43)(H,41,42)
- IUPAC Name
- 1-({4-[(2-{4-[({[1,1'-biphenyl]-2-yl}carbamoyl)oxy]piperidin-1-yl}ethyl)(methyl)carbamoyl]phenyl}methyl)piperidine-4-carboxylic acid
- SMILES
- CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(O)=O)C=C1
- Reactions
- Revefenacin THRX-195518
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.09656 predictedDeepCCS 1.0 (2019) [M+H]+ 229.42632 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.27608 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58798263
- Predicted Properties
Property Value Source Water Solubility 0.0109 mg/mL ALOGPS logP 3.68 ALOGPS logP 1.62 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) 8.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.42 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 173.02 m3·mol-1 Chemaxon Polarizability 66.59 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon