Home > Compound List > Compound details
367514-88-3 molecular structure
click picture or here to close

(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione hydrochloride

ChemBase ID: 312812
Molecular Formular: C28H37ClN4O2S
Molecular Mass: 529.13698
Monoisotopic Mass: 528.23257512
SMILES and InChIs

SMILES:
N1(CCN(CC1)c1nsc2c1cccc2)C[C@H]1[C@H](CN2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C4)CCCC1.Cl
Canonical SMILES:
O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1.Cl
InChI:
InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
InChIKey:
NEKCRUIRPWNMLK-SCIYSFAVSA-N

Cite this record

CBID:312812 http://www.chembase.cn/molecule-312812.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione hydrochloride
IUPAC Traditional name
lurasidone hydrochloride
Synonyms
Lurasidone HCl
CAS Number
367514-88-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S3044 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
S3044 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6776115  LogD (pH = 7.4) 3.4282584 
Log P 4.5565495  Molar Refractivity 139.3304 cm3
Polarizability 54.587322 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Dopamine Receptor expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle