3-(2-methylphenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 431760
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C29H28N4O4/c1-21-7-5-6-10-24(21)29(18-26(35)33(28(29)37)19-22-11-13-30-14-12-22)17-25(34)31-15-16-32(27(36)20-31)23-8-3-2-4-9-23/h2-14H,15-20H2,1H3
• InChIKey: FMVZODPHMHVJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.30264
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7433437
• LogD (pH = 7.4): 1.851177
• Log P: 1.8527939
• 摩尔折射率: 137.2363 cm^3
• 极化性: 52.8698 Å^3
• 极化表面积: 90.89 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.21
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6