(1R)-2-[benzyl(2H3)methylamino]-1-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase编号: 161581
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c(ccc(c1)[C@H](CN(Cc1ccccc1)C)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@H](CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C18H23NO3/c1-19(12-14-7-5-4-6-8-14)13-16(20)15-9-10-17(21-2)18(11-15)22-3/h4-11,16,20H,12-13H2,1-3H3/t16-/m0/s1
• InChIKey: YPZJYLXZURECSA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-[benzyl(^2H₃)methylamino]-1-(3,4-dimethoxyphenyl)ethan-1-ol
• IUPAC传统名: (1R)-2-[benzyl(^2H₃)methylamino]-1-(3,4-dimethoxyphenyl)ethanol
• 别名: (αR)-3,4-Dimethoxy-α-[(benzylmethylamino)methyl]benzenemethanol-d3; N-Benzyl Normacromerine-d3; N-Benzyl (-)-Normacromerine-d3

登记号

• PubChem SID: 162255716
• PubChem CID: 71313831

理论计算性质

• Acid pKa: 14.064464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42364657
• LogD (pH = 7.4): 1.234113
• Log P: 2.6934383
• 摩尔折射率: 88.1022 cm^3
• 极化性: 34.468296 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B285597

Labelled, protected Normacromerine.