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

• ChemBase编号: 634571
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC=C)C
• InChI: InChI=1S/C21H23N3O3/c1-4-6-15-10-13(3)11-16(7-5-2)24(15)21(27)14-8-9-17-18(12-14)23-20(26)19(25)22-17/h4-5,8-10,12,15-16H,1-2,6-7,11H2,3H3,(H,22,25)(H,23,26)/t15-,16-/m0/s1
• InChIKey: FEVJKYFRDBVOKQ-HOTGVXAUSA-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]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.02881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9766557
• LogD (pH = 7.4): 2.9756994
• Log P: 2.9766684
• 摩尔折射率: 108.3694 cm^3
• 极化性: 39.155037 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5