1-cyclopentyl-3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 428693
• 分子式: C27H32FN5O3
• 平均质量: 493.5730832
• 单一同位素质量: 493.24891813
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2nc(cnc2C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2nc(C)cnc2C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H32FN5O3/c1-18-17-29-19(2)25(30-18)32-12-10-31(11-13-32)23(34)15-27(20-6-5-7-21(28)14-20)16-24(35)33(26(27)36)22-8-3-4-9-22/h5-7,14,17,22H,3-4,8-13,15-16H2,1-2H3
• InChIKey: ICRZTLJNZZFYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8846775
• LogD (pH = 7.4): 1.885235
• Log P: 1.8852421
• 摩尔折射率: 132.5915 cm^3
• 极化性: 50.439106 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -6.72
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5