1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]hex-5-yn-1-one

• ChemBase编号: 574622
• 分子式: C18H25NO
• 平均质量: 271.3972
• 单一同位素质量: 271.19361443
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCCC#C
• Canonical SMILES: C#CCCCC(=O)N1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C18H25NO/c1-5-8-9-12-18(20)19-16(10-6-2)13-15(4)14-17(19)11-7-3/h1,6-7,13,16-17H,2-3,8-12,14H2,4H3/t16-,17-/m0/s1
• InChIKey: FUEBZEFMBTWZML-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]hex-5-yn-1-one
• IUPAC传统名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]hex-5-yn-1-one
• 别名: (2S*,6S*)-2,6-diallyl-1-hex-5-ynoyl-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.691219
• LogD (pH = 7.4): 3.6912203
• Log P: 3.6912203
• 摩尔折射率: 85.7132 cm^3
• 极化性: 32.569237 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.01
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 8