[(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride

• ChemBase编号: 168628
• 分子式: C8H19ClN2
• 平均质量: 178.70286
• 单一同位素质量: 178.1236763
• SMILES: C1CC(N(C1)CC)CNC.Cl
• Canonical SMILES: CNCC1CCCN1CC.Cl
• InChI: InChI=1S/C8H18N2.ClH/c1-3-10-6-4-5-8(10)7-9-2;/h8-9H,3-7H2,1-2H3;1H
• InChIKey: MMFHDFMFZXOKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride
• 别名: 1-Ethyl-N-methyl-2-pyrrolidinemethanamine Hydrochloride; 1-Ethyl-2-[(methylamino)methyl]pyrrolidine Hydrochloride

登记号

• PubChem SID: 162262760
• PubChem CID: 71316618

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.5605507
• LogD (pH = 7.4): -2.3664353
• Log P: 0.6481385
• 摩尔折射率: 44.6723 cm^3
• 极化性: 17.811394 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E923650

1-Ethyl-2-[(methylamino)methyl]pyrrolidine is an intermediate of the neuroleptic drug Amisulpride (A633250).

参考文献

• Tahara, T., et al.: Chem. Pharmaceut. Bull., 38, 1609 (1990)