2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline

• ChemBase编号: 155071
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: CN1C2CC(CC1CC2)OC(c1c(cccc1)N)c1ccccc1
• Canonical SMILES: CN1C2CCC1CC(C2)OC(c1ccccc1N)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3
• InChIKey: KZFDKINRISJFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline
• IUPAC传统名: 2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline
• 别名: 3-(2′-Aminobenzhydryloxy)tropane; ABT; Aminobenztropine

登记号

• MDL号: MFCD00078565
• PubChem SID: 162249209; 24277819
• PubChem CID: 2143

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04145775
• LogD (pH = 7.4): 1.2161106
• Log P: 3.3564746
• 摩尔折射率: 98.9408 cm^3
• 极化性: 38.427223 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble; 0.1 M NaOH: insoluble; DMSO: soluble; methanol: soluble
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

产品相关信息

• Empirical Formula (Hill Notation): C21H26N2O

详细说明

Sigma Aldrich - A138

Biochem/physiol Actions
High affinity muscarinic ligand that has been used for affinity purification of muscarinic cholinergic receptors.