1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 415259
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2ncccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccn1)c1cccc(c1)F)C
• InChI: InChI=1S/C25H30FN5O3/c1-28(2)10-15-31-23(33)18-25(24(31)34,19-6-5-7-20(26)16-19)17-22(32)30-13-11-29(12-14-30)21-8-3-4-9-27-21/h3-9,16H,10-15,17-18H2,1-2H3
• InChIKey: IMHRVTRZBSJZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2582955
• LogD (pH = 7.4): 0.31366256
• Log P: 1.5041168
• 摩尔折射率: 127.1713 cm^3
• 极化性: 48.19804 Å^3
• 极化表面积: 77.06 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: 1.24
• LOG S: -4.01
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6