1-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 386040
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-27-13-15-28(16-14-27)23(30)17-26(18-24(31)29(25(26)32)22-11-12-22)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3
• InChIKey: AVQPYUQMBKOZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62264997
• LogD (pH = 7.4): 2.0248346
• Log P: 2.187655
• 摩尔折射率: 122.6281 cm^3
• 极化性: 48.886463 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5