3-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 554092
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CN1C(=O)CNC1=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-2-7-15-10-6-11-16(14-8-4-3-5-9-14)22(15)18(24)13-21-17(23)12-20-19(21)25/h2-6,8-9,11,15-16H,1,7,10,12-13H2,(H,20,25)/t15-,16+/m1/s1
• InChIKey: ZBFDOBDBSJQELN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.340342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4001186
• LogD (pH = 7.4): 1.4001137
• Log P: 1.4001186
• 摩尔折射率: 94.6183 cm^3
• 极化性: 35.95966 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: 0.06
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5