ethyl({[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl})dimethylazanium bromide

• ChemBase编号: 194967
• 分子式: C18H30BrNO2
• 平均质量: 372.3403
• 单一同位素质量: 371.14599121
• SMILES: [C@@]1(C(C[N+](CC)(C)C)CCCC1)(c1cc(OC)ccc1)O.[Br-]
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCCC1C[N+](CC)(C)C.[Br-]
• InChI: InChI=1S/C18H30NO2.BrH/c1-5-19(2,3)14-16-9-6-7-12-18(16,20)15-10-8-11-17(13-15)21-4;/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3;1H/q+1;/p-1/t16?,18-;/m0./s1
• InChIKey: UHSWMDKSKKCAKH-IXKLIVBYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164250877
• PubChem CID: 52993810

理论计算性质

• Acid pKa: 13.649639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3556671
• LogD (pH = 7.4): -1.3556625
• Log P: -1.3556671
• 摩尔折射率: 98.9314 cm^3
• 极化性: 34.459595 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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