3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 494901
• 分子式: C24H25FN4O4
• 平均质量: 452.4781032
• 单一同位素质量: 452.18598352
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C(=O)NCC1)CC)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O4/c1-2-19-22(32)27-9-10-28(19)20(30)12-24(17-6-3-7-18(25)11-17)13-21(31)29(23(24)33)15-16-5-4-8-26-14-16/h3-8,11,14,19H,2,9-10,12-13,15H2,1H3,(H,27,32)
• InChIKey: OWOZNOOTZRHDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-ethyl-3-oxo-1-piperazinyl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 13.224904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6199481
• LogD (pH = 7.4): 0.690724
• Log P: 0.69172657
• 摩尔折射率: 116.7551 cm^3
• 极化性: 44.943253 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.85
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 5