1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 435117
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(CC(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)Cn1[nH]c(=O)ccc1=O)CC=C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-6-14-10-13(3)11-15(7-5-2)21(14)18(24)12-20-17(23)9-8-16(22)19-20/h4-5,8-10,14-15H,1-2,6-7,11-12H2,3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: ULRLAUKPUQBJMQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.847459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.175176
• LogD (pH = 7.4): 1.1750404
• Log P: 1.1751777
• 摩尔折射率: 93.8107 cm^3
• 极化性: 35.094902 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.98
• LOG S: -4.14
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6