3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

• ChemBase编号: 188292
• 分子式: C10H20INO
• 平均质量: 297.17637
• 单一同位素质量: 297.05896227
• SMILES: [N+]1(C2CC(CC1CCC2)O)(C)C.[I-]
• Canonical SMILES: OC1CC2CCCC(C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C10H20NO.HI/c1-11(2)8-4-3-5-9(11)7-10(12)6-8;/h8-10,12H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: FCATVDXAATZDDE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide
• IUPAC传统名: 3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

登记号

• PubChem SID: 164244202
• PubChem CID: 52993588

理论计算性质

• Acid pKa: 14.857563
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -3.6842072
• LogD (pH = 7.4): -3.684207
• Log P: -3.6842072
• 摩尔折射率: 61.1084 cm^3
• 极化性: 19.772163 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 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