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

• ChemBase编号: 205311
• 分子式: C21H27IN2O2
• 平均质量: 466.35575
• 单一同位素质量: 466.11172611
• SMILES: [N+]12([C@@H]([C@H](c3c4c(ncc3)ccc(c4)OC)O)CC([C@H](C1)C=C)CC2)C.[I-]
• Canonical SMILES: C=C[C@H]1C[N+]2(C)CCC1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.[I-]
• InChI: InChI=1S/C21H27N2O2.HI/c1-4-14-13-23(2)10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-3)12-18(17)19;/h4-7,9,12,14-15,20-21,24H,1,8,10-11,13H2,2-3H3;1H/q+1;/p-1/t14-,15?,20+,21-,23?;/m0./s1
• InChIKey: AJQSDVGBERUTGX-QVEQJUGRSA-M

名称和登记号

名称

• IUPAC标准名: (2R,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC传统名: (2R,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide

登记号

• PubChem SID: 164261221
• PubChem CID: 39365

理论计算性质

• Acid pKa: 12.625984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.687299
• LogD (pH = 7.4): -1.6493313
• Log P: -1.6488726
• 摩尔折射率: 110.6072 cm^3
• 极化性: 40.124447 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds