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

• ChemBase编号: 142825
• 分子式: C20H28Cl3N3O
• 平均质量: 432.81482
• 单一同位素质量: 431.12979557
• SMILES: COc1ccc2c(c1)c(ccn2)[C@H](C1C[C@@H]2CCN1C[C@@H]2C=C)N.Cl.Cl.Cl
• Canonical SMILES: C=C[C@H]1CN2CC[C@H]1CC2[C@@H](c1ccnc2c1cc(OC)cc2)N.Cl.Cl.Cl
• InChI: InChI=1S/C20H25N3O.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;;;/h3-6,8,11,13-14,19-20H,1,7,9-10,12,21H2,2H3;3*1H/t13-,14-,19?,20+;;;/m0.../s1
• InChIKey: GZXDEKGNTLNSGM-BQIOMSPYSA-N

名称和登记号

名称

• IUPAC标准名: (R)-[(4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• IUPAC传统名: (R)-[(4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• 别名: (9R)-9-氨基-9-脱氧奎尼丁 三盐酸盐; (R)-(6-甲氧基喹啉-4-基)((2R,4S,5R)-5-乙烯奎宁环-2-基)甲胺; 奎宁-9-表胺; (9R)-6′-甲氧基辛可宁-9-胺 三盐酸盐; (9R)-9-Amino-9-deoxyquinidine trihydrochloride; (R)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanamine; Quinine-9-epiamine; (9R)-6′-Methoxycinchonan-9-amine trihydrochloride

登记号

• CAS号: 287979-82-2(freebase)
• PubChem SID: 162237051
• PubChem CID: 71310792

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0365949
• LogD (pH = 7.4): 0.32689154
• Log P: 2.406582
• 摩尔折射率: 96.3511 cm^3
• 极化性: 39.295105 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 +4.0±1.0°, c = 1 in 0.1 M HCl

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

产品相关信息

• 纯度: ≥90.0%; ≥90.0% (HPLC); 90.0-110.0% (AT)
• Empirical Formula (Hill Notation): C20H25N3O · 3HCl

详细说明

Sigma Aldrich - 713236

包装
250 mg in glass bottle