methyl (1r,4r)-4-(prop-2-yn-1-yl)cyclohexane-1-carboxylate

• ChemBase编号: 177070
• 分子式: C11H16O2
• 平均质量: 180.24354
• 单一同位素质量: 180.11502975
• SMILES: C1[C@@H](CC[C@H](C1)CC#C)C(=O)OC
• Canonical SMILES: C#CC[C@@H]1CC[C@H](CC1)C(=O)OC
• InChI: InChI=1S/C11H16O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h1,9-10H,4-8H2,2H3/t9-,10-
• InChIKey: VFOQETNBTUILTQ-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1r,4r)-4-(prop-2-yn-1-yl)cyclohexane-1-carboxylate
• IUPAC传统名: methyl (1r,4r)-4-(prop-2-yn-1-yl)cyclohexane-1-carboxylate
• 别名: trans-4-(2-Propyn-1-yl)-cyclohexanecarboxylic Acid Methyl Ester; trans-4-(2-Propynyl)cyclohexanecarboxylic Acid Methyl Ester

登记号

• CAS号: 250682-81-6
• PubChem SID: 164232980
• PubChem CID: 10749876

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4050522
• LogD (pH = 7.4): 2.4050522
• Log P: 2.4050522
• 摩尔折射率: 50.8272 cm^3
• 极化性: 19.927887 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - P838370

Intermediate in the preparation of Apadenoson.

参考文献

• Rieger, J., et al.: J. Med. Chem., 44, 531 (2001)