(2Z)-but-2-enedioic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate

• ChemBase编号: 132560
• 分子式: C22H28ClNO7
• 平均质量: 453.91322
• 单一同位素质量: 453.15542992
• SMILES: CCC(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C)Oc1ccc(cc1)Cl.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,16+,17?
• InChIKey: BHXGTFUQDGMXHA-PMVATAOKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate
• IUPAC传统名: maleic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate
• 别名: SM21; Tropine 2-(4-chlorophenoxy)butanoate maleate salt

登记号

• CAS号: 155059-42-0
• MDL号: MFCD00672642
• PubChem SID: 162226837
• PubChem CID: 11576088

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3355786
• LogD (pH = 7.4): 1.7099366
• Log P: 3.686921
• 摩尔折射率: 89.5301 cm^3
• 极化性: 35.80505 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - T7681

Biochem/physiol Actions
Potent analgesic. Causes increased release of acetylcholine at central muscarinic synapses.