(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 306786
• 分子式: C12H19N
• 平均质量: 177.28596
• 单一同位素质量: 177.15174961
• SMILES: N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@@H]1N[C@@H](CC=C)C=C(C1)C
• InChI: InChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/t11-,12-/m0/s1
• InChIKey: BDKVHGIIDKMPBK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridine
• 别名: rac-(2S,6S)-2,6-diallyl-4-methyl-1,2,3,6-tetrahydropyridine

登记号

• CAS号: 157056-58-1
• MDL号: MFCD01202924

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.3717972
• LogD (pH = 7.4): 0.21230146
• Log P: 2.8541908
• 摩尔折射率: 59.2558 cm^3
• 极化性: 22.990011 Å^3
• 极化表面积: 12.03 Å^2