(1S,2S,4S,5R)-1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride

• ChemBase编号: 150850
• 分子式: C27H31ClN2O2
• 平均质量: 451.00024
• 单一同位素质量: 450.20740592
• SMILES: COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CC[N@+]1(C[C@@H]2C=C)Cc1ccccc1)O.[Cl-]
• Canonical SMILES: C=C[C@H]1C[N@@+]2(CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20-,21-,26-,27+,29+;/m0./s1
• InChIKey: JYDIJFKNXHPWBJ-GOGFHWEMSA-M

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,5R)-1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
• IUPAC传统名: (1S,2S,4S,5R)-1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
• 别名: N-苄基奎宁氯; QUIBEC; N-Benzylquininium chloride

登记号

• CAS号: 67174-25-8
• MDL号: MFCD00198105
• Beilstein号: 5702637
• PubChem SID: 24863311; 162245010
• PubChem CID: 10863314

理论计算性质

• Acid pKa: 12.625153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.037174128
• LogD (pH = 7.4): 0.075141825
• Log P: 0.07560045
• 摩尔折射率: 135.2198 cm^3
• 极化性: 49.746338 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-205 °C (dec.)(lit.)
• 比旋光度: [α]20/D -235°, c = 1.5 in H2O

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: 95%
• Empirical Formula (Hill Notation): C27H31ClN2O2

详细说明

Sigma Aldrich - 374482

包装
5 g in glass bottle