5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 306558
• 分子式: C11H15N3O
• 平均质量: 205.2563
• 单一同位素质量: 205.12151212
• SMILES: N1C(=O)CCC1CNCc1cnccc1
• Canonical SMILES: O=C1CCC(N1)CNCc1cccnc1
• InChI: InChI=1S/C11H15N3O/c15-11-4-3-10(14-11)8-13-7-9-2-1-5-12-6-9/h1-2,5-6,10,13H,3-4,7-8H2,(H,14,15)
• InChIKey: WFHOXWXXVXPXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

登记号

• CAS号: 1177324-22-9
• MDL号: MFCD09802298

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3083332
• LogD (pH = 7.4): -1.7112246
• Log P: -0.37744495
• 摩尔折射率: 57.1082 cm^3
• 极化性: 22.480053 Å^3
• 极化表面积: 54.02 Å^2