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

• ChemBase编号: 385679
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C(C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C(C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C25H29FN4O3/c1-18(2)28-9-11-29(12-10-28)22(31)14-25(20-6-3-7-21(26)13-20)15-23(32)30(24(25)33)17-19-5-4-8-27-16-19/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3
• InChIKey: DSAYJORPEWTAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6718821
• LogD (pH = 7.4): 1.0772122
• Log P: 1.4977506
• 摩尔折射率: 122.1202 cm^3
• 极化性: 47.041176 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 2.54
• LOG S: -3.27
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5