2-[4-(2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 465741
• 分子式: C26H39N5O4
• 平均质量: 485.61896
• 单一同位素质量: 485.30020475
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC(=O)NC(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)CC(=O)NC(C)C)c1ccccc1C)C
• InChI: InChI=1S/C26H39N5O4/c1-19(2)27-22(32)18-29-11-13-30(14-12-29)23(33)16-26(21-9-7-6-8-20(21)3)17-24(34)31(25(26)35)15-10-28(4)5/h6-9,19H,10-18H2,1-5H3,(H,27,32)
• InChIKey: JHWHVLPESDJCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0235817
• LogD (pH = 7.4): -0.8817806
• Log P: 0.2750307
• 摩尔折射率: 135.3119 cm^3
• 极化性: 52.38885 Å^3
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.11
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 7