Metabolite Hydroxyperospirone

Name
Hydroxyperospirone
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 442.58
Monoisotopic: 442.203862016
Chemical Formula
C23H30N4O3S
InChI Key
HXAWRAUHOFHYIX-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2
IUPAC Name
2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-3a-hydroxy-octahydro-1H-isoindole-1,3-dione
SMILES
OC12CCCCC1C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0060900000-daa7ef2911097bf2f537
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-482e75f624ad4c986dfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0123900000-7edd7c3ffc39d442520f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01dl-0093700000-786288046c141e1d1158
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ked-0942500000-d6bfc54162899c310ba0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0952100000-c8b6767cd57fe544b17d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.01521
predicted
DeepCCS 1.0 (2019)
[M+H]+202.58858
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.70193
predicted
DeepCCS 1.0 (2019)
ChemSpider
8428296
Predicted Properties
PropertyValueSource
Water Solubility0.0435 mg/mLALOGPS
logP3.2ALOGPS
logP2.99Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)12.34Chemaxon
pKa (Strongest Basic)7.73Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.98 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity121.69 m3·mol-1Chemaxon
Polarizability49.71 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon