2-(4-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 380640
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC(=O)N(C)C)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O4/c1-21-9-7-8-12-23(21)28(18-25(34)32(27(28)36)19-22-10-5-4-6-11-22)17-24(33)31-15-13-30(14-16-31)20-26(35)29(2)3/h4-12H,13-20H2,1-3H3
• InChIKey: KRHIXAFDQBZKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93655795
• LogD (pH = 7.4): 1.419689
• Log P: 1.4311523
• 摩尔折射率: 137.6347 cm^3
• 极化性: 53.07833 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.35
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7