1-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 658538
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(CC(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1[nH]c(=O)ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-7-16-10-6-11-17(15-8-4-3-5-9-15)23(16)20(26)14-22-19(25)13-12-18(24)21-22/h2-6,8-9,11-13,16-17H,1,7,10,14H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: FVWGCQJDUIEPGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-oxo-2-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.732011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6363763
• LogD (pH = 7.4): 1.6361995
• Log P: 1.6363785
• 摩尔折射率: 100.2236 cm^3
• 极化性: 37.55468 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5