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)

HCID 60558CAS 112457-95-1

기본 정보

표준 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
분자식: C27H37N5O9
평균 분자량: 575.6 g/mol
단동위원소 질량: 575.25912776

개요

Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an antidepressant and an anxiolytic drug. It contains a tandospirone(1+).

이름 및 식별자

우선 이름: 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)
IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
영어명: Tandospirone citrate
분자식: C21H29N5O2.C6H8O7
분자량: 575.61

이름 및 동의어

tandospirone citrate112457-95-1SedielSM-3997 citrate0R8E9BWM4JCHEBI:321824,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4beta,7beta,7aalpha)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)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)RefChem:1069572SM 3997Tandospirone citrate [USAN]rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione 2-hydroxypropane-1,2,3-tricarboxylate

이름 더 보기

andospironecitrateMethanospironeTandospirone-d8 CitrateTandospirone citrate (SM 3997)2-(Dicyclohexylphosphanyl)-1-(2-methoxy-6-(triethylsilyl)phenyl)-1H-pyrrole(3aR,4R,7S,7aS)-2-(4-chlorobutyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

MFCD01939743(1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate (1:1)2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dioneTandopsirone citrateUNII-0R8E9BWM4Jmetanopirone citrateSediel (TN)SCHEMBL121034

데이터베이스 식별자

CAS: 112457-95-1
PubChem CID: 60558
DTXSID: DTXSID701350198
ChEMBL: CHEMBL2103888
ChEBI: CHEBI:32182
UNII: 0R8E9BWM4J

물성

구조 계산 물성

극성 표면적: 202 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 13
회전 가능 결합 수: 11
무거운 원자 수: 41
형식 전하: 0
복잡도: 799

물리화학적 성질

녹는점: 169.5 · 169.5-170°
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
물리적 상태: Solid
색상: White to off-white
수용성: 10.4 mg/mL · 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|

화학 및 산업

응용 분야 · 1건

용도Tandospirone 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.

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