(1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase编号: 192582
• 分子式: C15H20INO
• 平均质量: 357.22987
• 单一同位素质量: 357.05896227
• SMILES: [N+]12(C(=C)C([C@@H](CC2)CC1)(c1ccccc1)O)C.[I-]
• Canonical SMILES: C=C1[N+]2(C)CC[C@@H](C1(O)c1ccccc1)CC2.[I-]
• InChI: InChI=1S/C15H20NO.HI/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1/t14-,15?,16+
• InChIKey: OLPWBJQRCBKOLZ-QUEHKZEKSA-M

名称和登记号

名称

• IUPAC标准名: (1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC传统名: (1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide

登记号

• PubChem SID: 164248492
• PubChem CID: 3067893

理论计算性质

• Acid pKa: 11.783129
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.4368126
• LogD (pH = 7.4): -2.4364758
• Log P: -2.436817
• 摩尔折射率: 81.4101 cm^3
• 极化性: 27.297459 Å^3
• 极化表面积: 20.23 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-
• 分类: Derivatives & analogs of Natural Compounds