(2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 389429
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)nnn(c1)CCc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1nnn(c1)CCc1ccccc1)CC=C)C
• InChI: InChI=1S/C23H28N4O/c1-4-9-20-15-18(3)16-21(10-5-2)27(20)23(28)22-17-26(25-24-22)14-13-19-11-7-6-8-12-19/h4-8,11-12,15,17,20-21H,1-2,9-10,13-14,16H2,3H3/t20-,21-/m0/s1
• InChIKey: MKNWUSQNKFSRBH-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7642765
• LogD (pH = 7.4): 4.7642765
• Log P: 4.7642765
• 摩尔折射率: 125.7482 cm^3
• 极化性: 42.874565 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8