3-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 764766
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H22N4O3/c23-16-11-19-18(25)22(16)12-17(24)21-7-5-20(6-8-21)15-9-13-3-1-2-4-14(13)10-15/h1-4,15H,5-12H2,(H,19,25)
• InChIKey: BLGLZQPVOIGIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.999372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2610571
• LogD (pH = 7.4): -0.5775853
• Log P: -0.1482421
• 摩尔折射率: 92.0405 cm^3
• 极化性: 35.273228 Å^3
• 极化表面积: 72.96 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: 0.52
• LOG S: -2.14
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3