Metabolite Rolapitant metabolite M19

Name

Rolapitant metabolite M19

Description

Not Available

Structure

Similar Structures

Synonyms

M19 (C4-pyrrolidine-hydroxylated rolapitant)

External IDs

SCH-720881

UNII

EFL393CK3S

CAS number

2238886-63-8

Weight

Average: 516.484
Monoisotopic: 516.184761683

Chemical Formula

C₂₅H₂₆F₆N₂O₃

InChI Key

FCWJCWUZMPITLV-OYGALRCHSA-N

InChI

InChI=1S/C25H26F6N2O3/c1-15(16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)36-14-23(17-5-3-2-4-6-17)8-7-22(13-32-23)20(34)12-21(35)33-22/h2-6,9-11,15,20,32,34H,7-8,12-14H2,1H3,(H,33,35)/t15-,20+,22-,23-/m1/s1

IUPAC Name

(4S,5R,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-4-hydroxy-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

SMILES

C[C@@H](OC[C@]1(CC[C@]2(CN1)NC(=O)C[C@@H]2O)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

Reactions

Rolapitant

Rolapitant metabolite M19

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0052090000-0709db4bd03befb8fafa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0350950000-a3d8b6f632d20ad6cfc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0090250000-884e15b929ef553f790e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0590000000-b88d6637f500e134d155
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-1020920000-6b9ff2d76a7cf1b81b57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2190400000-4d00f0af064ebae0335b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.65346	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.87971	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.62013	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81368006

Predicted Properties

Property	Value	Source
Water Solubility	0.00772 mg/mL	ALOGPS
logP	3.26	ALOGPS
logP	4.08	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.98	Chemaxon
pKa (Strongest Basic)	7.85	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	70.59 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	119.49 m³·mol^-1	Chemaxon
Polarizability	46.38 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Rolapitant metabolite M19

Structure for Rolapitant metabolite M19

Collision Cross Sections (CCS)