5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 306559
• 分子式: C11H15N3O
• 平均质量: 205.2563
• 单一同位素质量: 205.12151212
• SMILES: N1C(=O)CCC1CNCc1ccncc1
• Canonical SMILES: O=C1CCC(N1)CNCc1ccncc1
• InChI: InChI=1S/C11H15N3O/c15-11-2-1-10(14-11)8-13-7-9-3-5-12-6-4-9/h3-6,10,13H,1-2,7-8H2,(H,14,15)
• InChIKey: WUZSNDIVNHOFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

登记号

• CAS号: 1177283-06-5
• MDL号: MFCD09802299

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3549113
• LogD (pH = 7.4): -1.8035111
• Log P: -0.37744495
• 摩尔折射率: 57.1082 cm^3
• 极化性: 22.479803 Å^3
• 极化表面积: 54.02 Å^2