(3R)-1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 131545
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1ccc(cc1)C(O)(C(=O)O[C@@H]1[C@H]2CCN(C1)CC2)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1CN2CC[C@H]1CC2
• InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
• InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: (3R)-1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
• 别名: (R)-(-)-奎宁环基-α-羟基二苯基乙酸酯; (R)-(-)-3-奎宁环基二苯乙醇酸酯; (R)-(-)-QNB; (R)-(-)-3-Quinuclidinyl benzilate; (R)-(-)-Quinuclidinyl-α-hydroxydiphenylacetate

登记号

• CAS号: 62869-69-6
• MDL号: MFCD00085375
• PubChem SID: 24892234; 162225823
• PubChem CID: 688566

理论计算性质

• Acid pKa: 11.05131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014377969
• LogD (pH = 7.4): 1.7015147
• Log P: 3.07909
• 摩尔折射率: 96.2215 cm^3
• 极化性: 37.937756 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: chloroform: soluble (but decomposes within 24 hrs); methanol: soluble (stable for up to two weeks at -20°C.)
• 外观: white powder

安全信息

• RTECS编号: DD4638000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 23/24/25
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Chrm1(25229), Chrm2(81645), Chrm3(24260)

产品相关信息

• Empirical Formula (Hill Notation): C21H23NO3

详细说明

Sigma Aldrich - Q0878

Biochem/physiol Actions
非选择性蕈毒碱型乙酰胆碱受体拮抗剂。
Application

• Pharmacological agent used as muscarinic M3 antagonist for the inhaled treatment of chronic obstructive pulmonary disease (COPD)1

Sigma Aldrich - C003

Biochem/physiol Actions
非选择性毒蕈碱型乙酰胆碱受体拮抗剂。更有效的 QNB 对映体。
包装
5 mg in glass bottle
Application

• Pharmacological agent used as muscarinic M3 antagonist for the inhaled treatment of chronic obstructive pulmonary disease (COPD)1