ethyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 81284
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: N1(C(=O)OCC)C(c2cccnc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C12H16N2O2/c1-2-16-12(15)14-8-4-6-11(14)10-5-3-7-13-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3
• InChIKey: NESBODWIJLONJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: ethyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
• 别名: ethyl 2-pyridin-3-ylpyrrolidine-1-carboxylate

登记号

• MDL号: MFCD01763616
• PubChem SID: 162068403
• PubChem CID: 2777155

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2970055
• LogD (pH = 7.4): 1.3645762
• Log P: 1.3655281
• 摩尔折射率: 60.2984 cm^3
• 极化性: 23.494135 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true