1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 433463
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCCn1ncnc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCCn1ncnc1)CC=C)C
• InChI: InChI=1S/C18H26N4O/c1-4-7-16-11-15(3)12-17(8-5-2)22(16)18(23)9-6-10-21-14-19-13-20-21/h4-5,11,13-14,16-17H,1-2,6-10,12H2,3H3/t16-,17-/m0/s1
• InChIKey: UGHAVYGDNNPBRU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 2.405476
• LogD (pH = 7.4): 2.4057193
• Log P: 2.4057224
• 摩尔折射率: 105.8525 cm^3
• 极化性: 35.473827 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8