[(1S,2R)-2-[benzyl(ethyl)carbamoyl]-2-phenylcyclopropyl]methanaminium chloride

• ChemBase编号: 166205
• 分子式: C20H25ClN2O
• 平均质量: 344.8783
• 单一同位素质量: 344.16554111
• SMILES: [C@]1(C[C@@H]1C[NH3+])(c1ccccc1)C(=O)N(CC)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCN(C(=O)[C@@]1(C[C@@H]1C[NH3+])c1ccccc1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C20H24N2O.ClH/c1-2-22(15-16-9-5-3-6-10-16)19(23)20(13-18(20)14-21)17-11-7-4-8-12-17;/h3-12,18H,2,13-15,21H2,1H3;1H/t18-,20+;/m1./s1
• InChIKey: OPWUZAYBXWGZSV-VDWUQFQWSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R)-2-[benzyl(ethyl)carbamoyl]-2-phenylcyclopropyl]methanaminium chloride
• IUPAC传统名: [(1S,2R)-2-[benzyl(ethyl)carbamoyl]-2-phenylcyclopropyl]methanaminium chloride
• 别名: (1R,2S)-rel-2-(Aminomethyl)-N-ethyl-1-phenyl-N-(phenylmethyl)-cyclopropanecarboxamide Chloride; rac N-Desethyl N-Benzyl Milnacipran Chloride

登记号

• PubChem SID: 162260338
• PubChem CID: 71315620

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.22226003
• LogD (pH = 7.4): 0.45641455
• Log P: 2.7893717
• 摩尔折射率: 104.9663 cm^3
• 极化性: 36.62283 Å^3
• 极化表面积: 47.95 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: Methanol
• 外观: Tan powder

详细说明

Toronto Research Chemicals - D289050

Used in the preparation of Milnacipran (M344600) derivatives, as monoamine transporter inhibitors.

参考文献

• Chen, C. et al.: Bioorg. Med. Chem. Lett. 18, 1346 (2008)