(1R,2S)-N-(2H5)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 168603
• 分子式: C13H17NO2
• 平均质量: 219.27958
• 单一同位素质量: 219.12592879
• SMILES: c1c(cccc1)[C@]1(C[C@@H]1CO)C(=O)NCC
• Canonical SMILES: OC[C@H]1C[C@]1(C(=O)NCC)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-2-14-12(16)13(8-11(13)9-15)10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H,14,16)/t11-,13+/m1/s1
• InChIKey: LHHUVRNINXPUPY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-(^2H₅)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-(^2H₅)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• 别名: N-Ethyl-2-(hydroxymethyl)-1-phenyl-cyclopropanecarboxamide-d5

登记号

• PubChem SID: 162262735
• PubChem CID: 71316607

理论计算性质

• Acid pKa: 15.2524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9481044
• LogD (pH = 7.4): 0.9481044
• Log P: 0.9481044
• 摩尔折射率: 62.5067 cm^3
• 极化性: 24.31303 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chlorofrom; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oil

详细说明

Toronto Research Chemicals - E918992

Intermediate in the preparation of Milnacipran derivatives.