4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

andospironecitrate · SM 3997 · Methanospirone · SM-3997 citrate · tandospirone citrate · Tandopsirone citrate · Tandospirone-d8 Citrate · Tandospirone citrate (SM 3997)

https://huagongshe.com/de/chemical/60558

Molekülstruktur von 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Identifikatoren & physikalische Daten

CAS No.	112457-95-1
Summenformel	C27H37N5O9
Durchschnittliche Molmasse	575,6 g/mol
Monoisotopische Masse	575,25912776 g/mol
SMILES	O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey	DMLGUJHNIWGCKM-DPFKZJTMSA-N
PubChem CID	60558
ChEMBL	CHEMBL2103888
ChEBI	CHEBI:32182
DTXSID	DTXSID701350198

Chemische & physikalische Eigenschaften

Polarare Oberfläche (TPSA)	202
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	13
Frei drehbare Bindungen	11
Schwere Atome	41
Formalladung	0
Komplexität	799
Schmelzpunkt	169.5-170°
Lagerbedingungen	Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand	Solid
Farbe	White to off-white
Löslichkeit	Water: 10.4 mg/mL (18.07 mM)
InChIKey	DMLGUJHNIWGCKM-DPFKZJTMNA-N
SMILES	[C@@]12(C(=O)N(CCCCN3CCN(C4=NC=CC=N4)CC3)C(=O)[C@]1([C@@]1(CC[C@]2(C1)[H])[H])[H])[H].C(O)(C(=O)O)(CC(=O)O)CC(=O)O \|&1:0,22,23,26,r\|

Anwendungen & Verwendung

Verwenden

Tandospirone citrate is a potent 5-HT1A partial agonist with a Ki value of 27 nM. Tandospirone citrate is approximately two to three orders of magnitude less potent at 5-HT2, 5-HT1C, alpha 1-adrenergic, alpha 2-adrenergic, and dopamine D1 and D2 receptors (Ki values ranging from 1300 to 41000 nM). Anti-anxiety agent.