1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 432279
• 分子式: C26H32FN5O3
• 平均质量: 481.5623832
• 单一同位素质量: 481.24891813
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2nc(ccc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1cccc(n1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C26H32FN5O3/c1-19-6-4-9-22(28-19)30-11-13-31(14-12-30)23(33)17-26(20-7-5-8-21(27)16-20)18-24(34)32(25(26)35)15-10-29(2)3/h4-9,16H,10-15,17-18H2,1-3H3
• InChIKey: LLKHEQFRTHFBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-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): -2.7703817
• LogD (pH = 7.4): 0.28150415
• Log P: 1.635487
• 摩尔折射率: 131.7628 cm^3
• 极化性: 49.958443 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: 1.74
• LOG S: -4.62
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6