(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride

• ChemBase编号: 142473
• 分子式: C20H30Cl3N3O
• 平均质量: 434.8307
• 单一同位素质量: 433.14544564
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(cc2)OC)N.Cl.Cl.Cl
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)N.Cl.Cl.Cl
• InChI: InChI=1S/C20H27N3O.3ClH/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18;;;/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3;3*1H/t13-,14-,19-,20-;;;/m0.../s1
• InChIKey: QINKDORAGBPFFS-HVHHAJEFSA-N

名称和登记号

名称

• IUPAC标准名: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• IUPAC传统名: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• 别名: (S)-((2S,4S,5R)-5-乙基奎宁环-2-基)(6-甲氧基喹啉-4-基)甲胺 三盐酸盐; 二氢奎宁-9-表胺; (8α,9S)-10,11-二氢-6′-甲氧基脱氧辛可宁-9-胺 三盐酸盐; (S)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4yl)methanamine trihydrochloride; Dihydroquinine-9-epiamine; (8α,9S)-10,11-Dihydro-6′-methoxycinchonan-9-amine trihydrochloride

登记号

• CAS号: 931098-91-8
• MDL号: MFCD16875655
• PubChem SID: 162236702
• PubChem CID: 71310741

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8220358
• LogD (pH = 7.4): 0.54632264
• Log P: 2.71057
• 摩尔折射率: 96.307 cm^3
• 极化性: 39.528057 Å^3
• 极化表面积: 51.38 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

• 比旋光度: [α]/D +65.0±5.0°, c = 1 in 0.1 M HCl

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310

产品相关信息

• 纯度: ≥89.0% (HPLC); 89.0-111.0% (AT); 90%
• Empirical Formula (Hill Notation): C20H27N3O · 3HCl

详细说明

Sigma Aldrich - 713228

包装
250 mg in glass bottle