2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-2-phenyl-2,3-dihydro-1H-indene-1,3-dione

• ChemBase编号: 666393
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(CC(=O)N1CC(=O)NCC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H18N2O4/c24-17-13-23(11-10-22-17)18(25)12-21(14-6-2-1-3-7-14)19(26)15-8-4-5-9-16(15)20(21)27/h1-9H,10-13H2,(H,22,24)
• InChIKey: MHJWKUAYVFMJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-2-phenyl-2,3-dihydro-1H-indene-1,3-dione
• IUPAC传统名: 2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-2-phenylindene-1,3-dione
• 别名: 2-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-phenyl-1H-indene-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.564852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9248478
• LogD (pH = 7.4): 0.92484754
• Log P: 0.9248478
• 摩尔折射率: 98.451 cm^3
• 极化性: 37.573044 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.91
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3