ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropanoate

• ChemBase编号: 242809
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: N1(CC(C(=O)OCC)C)C2CC(CC1CC2)O
• Canonical SMILES: CCOC(=O)C(CN1C2CCC1CC(C2)O)C
• InChI: InChI=1S/C13H23NO3/c1-3-17-13(16)9(2)8-14-10-4-5-11(14)7-12(15)6-10/h9-12,15H,3-8H2,1-2H3
• InChIKey: BSOUISVXDGQWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropanoate
• IUPAC传统名: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropanoate
• 别名: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropanoate

登记号

• MDL号: MFCD19186198
• PubChem SID: 164298719
• PubChem CID: 55236436

理论计算性质

• Acid pKa: 15.160774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1384785
• LogD (pH = 7.4): -0.40110388
• Log P: 0.794245
• 摩尔折射率: 65.47 cm^3
• 极化性: 26.13752 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.773

产品相关信息

• 纯度: 95%