3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1-[2-(1H-imidazol-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 655181
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC=C(c2ccc(cc2)F)CC1)c1ccccc1)CCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C28H27FN4O3/c29-24-8-6-21(7-9-24)22-10-13-32(14-11-22)25(34)18-28(23-4-2-1-3-5-23)19-26(35)33(27(28)36)17-16-31-15-12-30-20-31/h1-10,12,15,20H,11,13-14,16-19H2
• InChIKey: HKBQUWKBAOZXQY-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-[2-(1H-imidazol-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-1-[2-(imidazol-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1-[2-(1H-imidazol-1-yl)ethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.5943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9059236
• LogD (pH = 7.4): 2.3702629
• Log P: 2.437625
• 摩尔折射率: 133.8691 cm^3
• 极化性: 50.80192 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -6.41
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7