(1R,5S)-3-[(2,2-diphenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

• ChemBase编号: 192195
• 分子式: C23H28INO2
• 平均质量: 477.37839
• 单一同位素质量: 477.11647714
• SMILES: [N+]1([C@@H]2CC(OC(=O)C(c3ccccc3)c3ccccc3)C[C@H]1CC2)(C)C.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C23H28NO2.HI/c1-24(2)19-13-14-20(24)16-21(15-19)26-23(25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-22H,13-16H2,1-2H3;1H/q+1;/p-1/t19-,20+,21?
• InChIKey: HCWPZZNCLMUELU-ILOBMFFHSA-M

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(2,2-diphenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• IUPAC传统名: (1R,5S)-3-[(2,2-diphenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

登记号

• PubChem SID: 164248105
• PubChem CID: 24747626

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.17652047
• LogD (pH = 7.4): -0.17652047
• Log P: -0.17652047
• 摩尔折射率: 115.0503 cm^3
• 极化性: 40.966373 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 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