{[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide

• ChemBase编号: 194934
• 分子式: C17H28INO2
• 平均质量: 405.31419
• 单一同位素质量: 405.11647714
• SMILES: [C@@]1(C(C[N+](C)(C)C)CCCC1)(c1cc(OC)ccc1)O.[I-]
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCCC1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H28NO2.HI/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4;/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3;1H/q+1;/p-1/t15?,17-;/m0./s1
• InChIKey: FTIQNRNYWRGQRV-RAOUYDSVSA-M

名称和登记号

名称

• IUPAC标准名: {[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide
• IUPAC传统名: {[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide

登记号

• PubChem SID: 164250844
• PubChem CID: 52993807

理论计算性质

• Acid pKa: 13.649651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7124751
• LogD (pH = 7.4): -1.7124705
• Log P: -1.7124751
• 摩尔折射率: 94.1828 cm^3
• 极化性: 32.61524 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 4
• 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