1-(diphenylmethyl)azetidine-2-carboxylic acid

• ChemBase编号: 160950
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: C1N(C(C1)C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H17NO2/c19-17(20)15-11-12-18(15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
• InChIKey: UKLYVGBEYKTNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(diphenylmethyl)azetidine-2-carboxylic acid
• 别名: N-Benzhydryl-azetidine-2-carboxylic Acid; 1-(Diphenylmethyl)-2-azetidinecarboxylic Acid; 1-Benzhydrylazetidine-2-carboxylic Acid

登记号

• CAS号: 65219-11-6
• PubChem SID: 162255085
• PubChem CID: 9903462

理论计算性质

• Acid pKa: 1.678632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54957044
• LogD (pH = 7.4): 0.54396427
• Log P: 0.5495025
• 摩尔折射率: 77.6098 cm^3
• 极化性: 30.439114 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B194870

An intermediate in the synthesis of high molecular weight polypeptides.

参考文献

• Fowden, L., et al.: Nature, 176, 347 (1955)
• Balaji, V.N., et al.: Biochem. Biophys. Res. Commun., 140, 895 (1955)