(3R)-3-(2H3)methylheptanenitrile

• ChemBase编号: 173762
• 分子式: C8H15N
• 平均质量: 125.2114
• 单一同位素质量: 125.12044949
• SMILES: C([C@@H](CCCC)C)C#N
• Canonical SMILES: CCCC[C@H](CC#N)C
• InChI: InChI=1S/C8H15N/c1-3-4-5-8(2)6-7-9/h8H,3-6H2,1-2H3/t8-/m1/s1
• InChIKey: FNVNYWLQBGDZSC-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(^2H₃)methylheptanenitrile
• IUPAC传统名: (3R)-3-(^2H₃)methylheptanenitrile
• 别名: (3S)-Methyl-heptanenitrile-d3; 1-Cyano-3-methyl-hetane-d3; (3S)-Methylheptanonitrile-d3

登记号

• PubChem SID: 164229672
• PubChem CID: 71750371

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6004329
• LogD (pH = 7.4): 2.6004329
• Log P: 2.6004329
• 摩尔折射率: 39.2025 cm^3
• 极化性: 15.316708 Å^3
• 极化表面积: 23.79 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: Chloroform; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - M311952

Intermediate in the preparation of labelled Prostaglandin derivatives.

参考文献

• Levene, P., et al.: J. Biol. Chem., 115 253 (1936)