Metabolite Prucalopride N-glucuronide

Name

Prucalopride N-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 560.0
Monoisotopic: 559.193272

Chemical Formula

C₂₄H₃₄ClN₃O₁₀

InChI Key

JTOPQJXMBAXQMH-UHFFFAOYSA-N

InChI

InChI=1S/C24H34ClN3O10/c1-35-9-2-6-28-7-3-12(4-8-28)26-22(32)14-11-15(25)16(13-5-10-36-20(13)14)27-38-24-19(31)17(29)18(30)21(37-24)23(33)34/h11-12,17-19,21,24,27,29-31H,2-10H2,1H3,(H,26,32)(H,33,34)

IUPAC Name

6-{[(5-chloro-7-{[1-(3-methoxypropyl)piperidin-4-yl]carbamoyl}-2,3-dihydro-1-benzofuran-4-yl)amino]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(NOC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=C1

Reactions

Prucalopride

Prucalopride N-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0003090000-bdba9bec2ad6420265f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000190000-e6dff03e4526ad075177
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gc9-0009020000-e0af7c8f162ad9833656
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fs-3401950000-54f5ac2200a8349b220d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01yx-0315920000-55fb772725131e809c8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053u-3504950000-fbfb910eeea8079fb824

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.21509	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.61064	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.79956	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.71 mg/mL	ALOGPS
logP	0.74	ALOGPS
logP	-3.4	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.74	Chemaxon
pKa (Strongest Basic)	8.96	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	179.28 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	134.97 m³·mol^-1	Chemaxon
Polarizability	56.13 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Prucalopride N-glucuronide

Structure for Prucalopride N-glucuronide

Collision Cross Sections (CCS)