Metabolite 4R-hydroxy solifenacin

Name

4R-hydroxy solifenacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 378.4641
Monoisotopic: 378.194342708

Chemical Formula

C₂₃H₂₆N₂O₃

InChI Key

LRNNBJBAUXSVMH-NHNZYLEHSA-N

InChI

InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21?,22-/m0/s1

IUPAC Name

1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

SMILES

[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1

Reactions

Solifenacin

4R-hydroxy solifenacin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-02ka-1941000000-e6fa123e83bf876a10ba
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06vi-0906000000-ba0ffa2485d9bc66ef24
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0039000000-25d990c61a8650e1e76a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0914000000-4424215f0744acfff718
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0395000000-e85de731f86a8c2d20d3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2961000000-3d7769e86840305d0282
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006y-2972000000-ed7a6f0adda4afdaad37

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.8728639	predicted	DarkChem Lite v0.1.0
[M-H]-	189.22688	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.0017639	predicted	DarkChem Lite v0.1.0
[M+H]+	191.58488	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.3958639	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.75864	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061127
ChemSpider: 35031852
ChEBI: 174999

Predicted Properties

Property	Value	Source
Water Solubility	0.364 mg/mL	ALOGPS
logP	2.57	ALOGPS
logP	3.04	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.02	Chemaxon
pKa (Strongest Basic)	8.88	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	53.01 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	107.27 m³·mol^-1	Chemaxon
Polarizability	40.74 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4R-hydroxy solifenacin

Structure for 4R-hydroxy solifenacin

Collision Cross Sections (CCS)