(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 596858
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1cccc(c1)n1cnnc1)CC=C)C
• InChI: InChI=1S/C21H24N4O/c1-4-7-19-11-16(3)12-20(8-5-2)25(19)21(26)17-9-6-10-18(13-17)24-14-22-23-15-24/h4-6,9-11,13-15,19-20H,1-2,7-8,12H2,3H3/t19-,20-/m0/s1
• InChIKey: LXMSGTFRMIMBEG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-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): 3.1208844
• LogD (pH = 7.4): 3.1210186
• Log P: 3.1210206
• 摩尔折射率: 117.6568 cm^3
• 极化性: 40.02579 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6