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

• ChemBase编号: 161440
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: [C@]1(C[C@@H]1CO)(c1ccccc1)C(=O)N(CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@]1(C[C@@H]1CO)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H23NO2/c1-2-21(14-16-9-5-3-6-10-16)19(23)20(13-18(20)15-22)17-11-7-4-8-12-17/h3-12,18,22H,2,13-15H2,1H3/t18-,20+/m1/s1
• InChIKey: SRPLDSLLBYXJSS-QUCCMNQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255575
• PubChem CID: 71313784

理论计算性质

• Acid pKa: 15.421378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8962536
• LogD (pH = 7.4): 2.8962536
• Log P: 2.8962536
• 摩尔折射率: 92.016 cm^3
• 极化性: 35.76231 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 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: Clear Oil

详细说明

Toronto Research Chemicals - B276410

Used in the preparation of a Milnacipran (M344600) metabolite.