3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 329631
• 分子式: C26H28ClFN4O3
• 平均质量: 498.9769232
• 单一同位素质量: 498.18339668
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ncc(cc2)Cl)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccc(cn2)Cl)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H28ClFN4O3/c27-19-8-9-22(29-17-19)30-10-12-31(13-11-30)23(33)15-26(18-4-3-5-20(28)14-18)16-24(34)32(25(26)35)21-6-1-2-7-21/h3-5,8-9,14,17,21H,1-2,6-7,10-13,15-16H2
• InChIKey: FUWXXBXSFJQWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1-cyclopentyl-3-(3-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.412007
• LogD (pH = 7.4): 3.443797
• Log P: 3.4442189
• 摩尔折射率: 130.3702 cm^3
• 极化性: 49.699627 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -7.23
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5