3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 765122
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H18FN3O3/c18-14-3-1-12(2-4-14)13-6-9-20(10-7-13)16(23)11-21-15(22)5-8-19-17(21)24/h1-4,6H,5,7-11H2,(H,19,24)
• InChIKey: HPGWKBUTGABELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.359896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4318136
• LogD (pH = 7.4): 0.43181315
• Log P: 0.4318136
• 摩尔折射率: 86.0404 cm^3
• 极化性: 32.328472 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.94
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3