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

• ChemBase编号: 167349
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: [C@]1(C[C@@H]1CO)(c1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: OC[C@H]1C[C@@]1(c1ccccc1)C(=O)N(CC)CC
• InChI: InChI=1S/C15H21NO2/c1-3-16(4-2)14(18)15(10-13(15)11-17)12-8-6-5-7-9-12/h5-9,13,17H,3-4,10-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: MAQDDMBCAWKSAZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N,N-diethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N,N-diethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• 别名: (1R-cis)-N,N-Diethyl-2-(hydroxymethyl)-1-phenyl-cyclopropanecarboxamide; rac N,N-Diethyl-2-(hydroxymethyl)-1-phenyl-cyclopropanecarboxamide

登记号

• CAS号: 172016-06-7
• PubChem SID: 162261482
• PubChem CID: 13718766

理论计算性质

• Acid pKa: 15.421378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5285884
• LogD (pH = 7.4): 1.5285884
• Log P: 1.5285884
• 摩尔折射率: 72.152 cm^3
• 极化性: 27.997158 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colorless Solid

详细说明

Toronto Research Chemicals - D444410

Used in the preparation of enantioselective Milnacipran (M344600).