6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 357392
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)c2[nH]c(=O)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(=O)[nH]1)CC=C)C
• InChI: InChI=1S/C18H22N2O2/c1-4-7-14-11-13(3)12-15(8-5-2)20(14)18(22)16-9-6-10-17(21)19-16/h4-6,9-11,14-15H,1-2,7-8,12H2,3H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: GWOIAGVFLAUVOH-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.56564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.331931
• LogD (pH = 7.4): 2.3293488
• Log P: 2.3319674
• 摩尔折射率: 91.5286 cm^3
• 极化性: 33.63556 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.08
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5