(1R,5S)-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: 185146
• 分子式: C20H26BrNO3
• 平均质量: 408.32934
• 单一同位素质量: 407.1096057
• SMILES: [N+]1([C@@H]2CC(OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(CC#C)C.[Br-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)CC#C.[Br-]
• InChI: InChI=1S/C20H26NO3.BrH/c1-3-11-21(2)16-9-10-17(21)13-18(12-16)24-20(23)19(14-22)15-7-5-4-6-8-15;/h1,4-8,16-19,22H,9-14H2,2H3;1H/q+1;/p-1/t16-,17+,18?,19?,21?
• InChIKey: FDOWCXKLWJQXFV-CLTUNHJMSA-M

名称和登记号

名称

• IUPAC标准名: (1R,5S)-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: (1R,5S)-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: 164241056
• PubChem CID: 24747646

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3630126
• LogD (pH = 7.4): -2.3630123
• Log P: -2.3630126
• 摩尔折射率: 104.3102 cm^3
• 极化性: 36.399525 Å^3
• 极化表面积: 46.53 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