3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

• ChemBase编号: 54842
• 分子式: C20H30INO3
• 平均质量: 459.36157
• 单一同位素质量: 459.12704183
• SMILES: C12CC(CC(CC1)[N+]2(C)C)OC(=O)C(CC)(c1ccccc1)CO.[I-]
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OC1CC2CCC(C1)[N+]2(C)C)CO.[I-]
• InChI: InChI=1S/C20H30NO3.HI/c1-4-20(14-22,15-8-6-5-7-9-15)19(23)24-18-12-16-10-11-17(13-18)21(16,2)3;/h5-9,16-18,22H,4,10-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: PIQNXFBDPDECGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• IUPAC传统名: 3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• 别名: 3-{[2-(Hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodide

登记号

• MDL号: MFCD18800419
• PubChem SID: 162059605
• PubChem CID: 180480

理论计算性质

• Acid pKa: 14.788401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5905126
• LogD (pH = 7.4): -1.5905123
• Log P: -1.5905126
• 摩尔折射率: 105.832 cm^3
• 极化性: 37.4961 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false