Metabolite Cyclobenzaprine N+-Glucuronide
- Name
- Cyclobenzaprine N+-Glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 452.526
Monoisotopic: 452.20676411 - Chemical Formula
- C26H30NO6
- InChI Key
- DJRZMHSVTCVTFB-WIPJLNJESA-O
- InChI
- InChI=1S/C26H29NO6/c1-27(2,25-23(30)21(28)22(29)24(33-25)26(31)32)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14,21-25,28-30H,7,15H2,1-2H3/p+1/t21-,22-,23+,24-,25?/m0/s1
- IUPAC Name
- (3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-N,N-dimethyl-N-(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)oxan-2-aminium
- SMILES
- C[N+](C)(CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Cyclobenzaprine Cyclobenzaprine N+-Glucuronide
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.32138 predictedDeepCCS 1.0 (2019) [M+H]+ 195.79744 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.11409 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00912 mg/mL ALOGPS logP 1.75 ALOGPS logP -1.6 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.4 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 146.07 m3·mol-1 Chemaxon Polarizability 47.73 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon