1-methyl-4-[(methylamino)methyl]pyrrolidin-2-one

• ChemBase编号: 306734
• 分子式: C7H14N2O
• 平均质量: 142.19886
• 单一同位素质量: 142.11061308
• SMILES: N1(C(=O)CC(C1)CNC)C
• Canonical SMILES: CNCC1CC(=O)N(C1)C
• InChI: InChI=1S/C7H14N2O/c1-8-4-6-3-7(10)9(2)5-6/h6,8H,3-5H2,1-2H3
• InChIKey: CXSRTRBJDQEIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(methylamino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-[(methylamino)methyl]pyrrolidin-2-one
• 别名: 1-methyl-4-[(methylamino)methyl]-2-pyrrolidinone

登记号

• MDL号: MFCD18916991

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.293505
• LogD (pH = 7.4): -3.8802886
• Log P: -1.0603837
• 摩尔折射率: 39.8882 cm^3
• 极化性: 15.631624 Å^3
• 极化表面积: 32.34 Å^2