Metabolite Cyclobenzaprine N+-Glucuronide

Name

Cyclobenzaprine N+-Glucuronide

Description

Not Available

Structure

Similar Structures

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	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.79744	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.11409	predicted	DeepCCS 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

Metabolite Cyclobenzaprine N+-Glucuronide

Structure for Cyclobenzaprine N+-Glucuronide

Collision Cross Sections (CCS)