1-(diphenylmethyl)azetidin-3-one

• ChemBase编号: 52751
• 分子式: C16H15NO
• 平均质量: 237.2964
• 单一同位素质量: 237.11536411
• SMILES: C1(=O)CN(C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2
• InChIKey: AVUDXLOVIBJFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidin-3-one
• IUPAC传统名: 1-(diphenylmethyl)azetidin-3-one
• 别名: 1-(1,1-Diphenylmethyl)azetidin-3-one; 1-(Diphenylmethyl)-3-azetidinone; 1-(1,1-Diphenylmethyl)azetidin-3-one; 1-[Bis(phenyl)methyl]azetidin-3-one; N-Benzhydrylazetidin-3-one; N-Diphenylmethylazetidin-3-one; 1-Benzhydrylazetidin-3-one; 1-Benzhydrylazetidin-3-one; 1-(Diphenylmethyl)azetidin-3-one 95%

登记号

• CAS号: 40320-60-3
• MDL号: MFCD00964539
• PubChem SID: 162057514
• PubChem CID: 3735558

理论计算性质

• Acid pKa: 18.819056
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2074068
• LogD (pH = 7.4): 3.2078154
• Log P: 3.2078207
• 摩尔折射率: 71.9601 cm^3
• 极化性: 28.192324 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - B194860

Used in the synthesis of azetidine derivatives as novel γ-aminobutyric acid uptake inhibitors.

参考文献

• Lloyd, K., et al.: Med. Biol., 65, 159 (1987)
• Christiansen, B., et al.: J.Biol. Chem., 282, 19331 (1987)