(2R,6S)-1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 708742
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnn(c1)Cc1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-3-8-21-11-7-12-24(20-9-5-4-6-10-20)29(21)25(30)23-18-28(27-26-23)17-19-13-15-22(31-2)16-14-19/h3-7,9-10,12-16,18,21,24H,1,8,11,17H2,2H3/t21-,24+/m1/s1
• InChIKey: PARAUHIWCUWFAK-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.779145
• LogD (pH = 7.4): 4.779145
• Log P: 4.779145
• 摩尔折射率: 133.8693 cm^3
• 极化性: 46.086037 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6