(1S,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N,N-bis(2H5)ethyl-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 167615
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)C[C@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)[C@]1(C[C@@H]1CN1C(=O)c2c(C1=O)cccc2)c1ccccc1)CC
• InChI: InChI=1S/C23H24N2O3/c1-3-24(4-2)22(28)23(16-10-6-5-7-11-16)14-17(23)15-25-20(26)18-12-8-9-13-19(18)21(25)27/h5-13,17H,3-4,14-15H2,1-2H3/t17-,23-/m1/s1
• InChIKey: JOTWZGIFEGRKFM-UZUQRXQVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N,N-bis(^2H₅)ethyl-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(^2H₅)ethyl-1-phenylcyclopropane-1-carboxamide
• 别名: cis-2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N,N-diethyl-1-phenylcyclopropanecarboxamide-d10; (1R,2S)-2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N,N-diethyl-1-phenylcyclopropanecarboxamide-d10

登记号

• PubChem SID: 162261748
• PubChem CID: 71316170

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9642646
• LogD (pH = 7.4): 2.9642646
• Log P: 2.9642646
• 摩尔折射率: 108.1022 cm^3
• 极化性: 40.77227 Å^3
• 极化表面积: 57.69 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: Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D449102

Labelled Milnacipran intermediate.

参考文献

• Bonnaud, B., et al.: J. Med. Chem., 30, 318 (1987)