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87760-53-0 molecular structure
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(2R,6S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

ChemBase ID: 178070
Molecular Formular: C21H29N5O2
Molecular Mass: 383.48726
Monoisotopic Mass: 383.23212519
SMILES and InChIs

SMILES:
C1C2[C@H]3[C@@H](C(C1)C2)C(=O)N(C3=O)CCCCN1CCN(CC1)c1ncccn1
Canonical SMILES:
O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1C1CCC2C1
InChI:
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15?,16?,17-,18+
InChIKey:
CEIJFEGBUDEYSX-OWCVQMPJSA-N

Cite this record

CBID:178070 http://www.chembase.cn/molecule-178070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
IUPAC Traditional name
(2R,6S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Synonyms
(3aR,4S,7R,7aS)-rel-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione
(3aα,4β,7β,7aα)-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione
Tandospirone
CAS Number
87760-53-0
PubChem SID
164233980
PubChem CID
9959846

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T006430 external link Add to cart
PubChem 9959846 external link
Data Source Data ID Price
TRC
T006430 external link Add to cart Please log in.
Data Source Data ID
PubChem 9959846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.609466  LogD (pH = 7.4) 1.0718763 
Log P 1.4968145  Molar Refractivity 107.1089 cm3
Polarizability 40.89443 Å3 Polar Surface Area 69.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T006430 external link
Tandospirone is a 5HT1A receptor partial agonist. Studies indicate that tandospirone significantly reduces haloperidol-induced bradykinesia in a dose dependent manner. The potency of Tandospirone is equal to that of buspirone and approximate one-half that

REFERENCES

REFERENCES

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  • • Seymour, P.A., et al.: Prog. Clin. Biol. Res., 361, 453 (1990)
  • • Evans, S.M., et al.: J. Pharmacol. Exp. Ther., 271, 683 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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