(1S,5S)-6-hydroxy-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(prop-2-yn-1-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase编号: 183716
• 分子式: C20H26BrNO4
• 平均质量: 424.32874
• 单一同位素质量: 423.10452032
• SMILES: [N+]1([C@H]2CC([C@@H]1CC(C2)OC(=O)C(c1ccccc1)CO)O)(CC#C)C.[Br-]
• Canonical SMILES: C#CC[N+]1(C)[C@@H]2CC(C[C@H]1C(C2)O)OC(=O)C(c1ccccc1)CO.[Br-]
• InChI: InChI=1S/C20H26NO4.BrH/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14;/h1,4-8,15-19,22-23H,9-13H2,2H3;1H/q+1;/p-1/t15-,16?,17?,18+,19?,21?;/m1./s1
• InChIKey: OAIROQFUYGIQIY-UQBUZCHQSA-M

名称和登记号

名称

• IUPAC标准名: (1S,5S)-6-hydroxy-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(prop-2-yn-1-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC传统名: (1S,5S)-6-hydroxy-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(prop-2-yn-1-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

登记号

• PubChem SID: 164239626
• PubChem CID: 24747686

理论计算性质

• Acid pKa: 13.082193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.51071
• LogD (pH = 7.4): -3.510693
• Log P: -3.5107102
• 摩尔折射率: 105.6281 cm^3
• 极化性: 37.02864 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Rare Derivatives of Natural Compounds