1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide

• ChemBase编号: 195148
• 分子式: C14H24INO
• 平均质量: 349.25093
• 单一同位素质量: 349.09026239
• SMILES: C12C([N+]3(C)CCCC3)CCC(C1=O)CCC2.[I-]
• Canonical SMILES: O=C1C2CCCC1C(CC2)[N+]1(C)CCCC1.[I-]
• InChI: InChI=1S/C14H24NO.HI/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16;/h11-13H,2-10H2,1H3;1H/q+1;/p-1
• InChIKey: BUZHEQIWSRZULA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide
• IUPAC传统名: 1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide

登记号

• PubChem SID: 164251058
• PubChem CID: 24191097

理论计算性质

• Acid pKa: 18.13831
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.7235941
• LogD (pH = 7.4): -1.7235941
• Log P: -1.7235941
• 摩尔折射率: 76.8921 cm^3
• 极化性: 25.865131 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds