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

• ChemBase编号: 360900
• 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(Cc2c(C)cccc2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C29H34FN3O3/c1-21-8-2-3-9-22(21)20-31-14-16-32(17-15-31)26(34)18-29(24-12-6-7-13-25(24)30)19-27(35)33(28(29)36)23-10-4-5-11-23/h2-3,6-9,12-13,23H,4-5,10-11,14-20H2,1H3
• InChIKey: VQNVFBGKGVQKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9816012
• LogD (pH = 7.4): 3.5422003
• Log P: 3.8101633
• 摩尔折射率: 136.5641 cm^3
• 极化性: 52.636665 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6