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

• ChemBase编号: 174632
• 分子式: C15H23ClN2O
• 平均质量: 282.80892
• 单一同位素质量: 282.14989105
• SMILES: [C@]1(C[C@H]1CN)(C(=O)N(CC)CC)c1ccccc1.Cl
• Canonical SMILES: NC[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m0./s1
• InChIKey: XNCDYJFPRPDERF-NQQJLSKUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride
• IUPAC传统名: levomilnacipran hydrochloride
• 别名: (1S,2R)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride; cis-(+)-Milnacipran Hydrochloride; (1S,2R)-Milnacipran Hydrochloride; (1S-cis)-Milnacipran Hydrochloride

登记号

• CAS号: 175131-60-9
• PubChem SID: 164230542
• PubChem CID: 6917778

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5899252
• LogD (pH = 7.4): -0.91125065
• Log P: 1.4217067
• 摩尔折射率: 73.8095 cm^3
• 极化性: 28.916954 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M344595

The (1S-cis)-enatiomer of Milnacipran (M344600). A selective norepinephrine and serotonin reuptake inhibitor approved for the management of fibromyalgia.

参考文献

• Moret, C., et al.: Neuropharmacology, 24, 1211 (1985)
• Palmier, C., et al.: Eur. J. Clin. Pharmacol., 37, 235 (1985)
• Spencer, C.M., et al.: Drugs, 56, 405 (1985)