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

• ChemBase编号: 383506
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccc(cc2C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H34FN3O3/c1-20-10-11-25(21(2)16-20)31-12-14-32(15-13-31)26(34)18-29(22-6-5-7-23(30)17-22)19-27(35)33(28(29)36)24-8-3-4-9-24/h5-7,10-11,16-17,24H,3-4,8-9,12-15,18-19H2,1-2H3
• InChIKey: QRPHUKFDYSCHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.47514
• LogD (pH = 7.4): 4.4900384
• Log P: 4.490232
• 摩尔折射率: 137.4912 cm^3
• 极化性: 52.182434 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -7.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5