2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 789139
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(CC(C(C1)(O)C)(C)C)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)COCc1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-15(2)11-17(12-16(15,3)19)14(18)10-20-9-13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
• InChIKey: BFIHEWPUUCROSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• 别名: 1-[(benzyloxy)acetyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.477767
• LogD (pH = 7.4): 1.477767
• Log P: 1.477767
• 摩尔折射率: 77.5817 cm^3
• 极化性: 30.530563 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4