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

• ChemBase编号: 414112
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1nnn(c1)Cc1ccc(cc1)F)CC=C)C
• InChI: InChI=1S/C22H25FN4O/c1-4-6-19-12-16(3)13-20(7-5-2)27(19)22(28)21-15-26(25-24-21)14-17-8-10-18(23)11-9-17/h4-5,8-12,15,19-20H,1-2,6-7,13-14H2,3H3/t19-,20-/m0/s1
• InChIKey: SIDGAJFIGVLORD-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-methyl-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): 4.618317
• LogD (pH = 7.4): 4.618317
• Log P: 4.618317
• 摩尔折射率: 121.2096 cm^3
• 极化性: 40.755962 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7