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

• ChemBase编号: 824736
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1nc[nH]c1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1nc[nH]c1)CC=C)C
• InChI: InChI=1S/C16H23N3/c1-4-6-15-8-13(3)9-16(7-5-2)19(15)11-14-10-17-12-18-14/h4-5,8,10,12,15-16H,1-2,6-7,9,11H2,3H3,(H,17,18)/t15-,16-/m0/s1
• InChIKey: IJXSYZRJSFDOSC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-(1H-imidazol-4-ylmethyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-(1H-imidazol-4-ylmethyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-(1H-imidazol-4-ylmethyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 12.90825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.045343954
• LogD (pH = 7.4): 1.5317497
• Log P: 2.9247139
• 摩尔折射率: 81.5957 cm^3
• 极化性: 31.194696 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.99
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6