1-methyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium iodide

• ChemBase编号: 181278
• 分子式: C16H28INO
• 平均质量: 377.30409
• 单一同位素质量: 377.12156252
• SMILES: [N+]1(CC2[C@@H]3C(=CC[C@@H](C3)CO2)C)(C)CCCCC1.[I-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)C[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C16H28NO.HI/c1-13-6-7-14-10-15(13)16(18-12-14)11-17(2)8-4-3-5-9-17;/h6,14-16H,3-5,7-12H2,1-2H3;1H/q+1;/p-1/t14-,15-,16?;/m1./s1
• InChIKey: NIIVHRZYUMADQP-DIJIFYRPSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium iodide
• IUPAC传统名: 1-methyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium iodide

登记号

• PubChem SID: 164237188
• PubChem CID: 52993168

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.6664153
• LogD (pH = 7.4): -1.6664153
• Log P: -1.6664153
• 摩尔折射率: 88.04 cm^3
• 极化性: 29.93728 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 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: Rare Derivatives of Natural Compounds