5-{3-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 749191
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H24N4O3/c24-17(6-5-16-18(25)21-19(26)20-16)23-9-7-22(8-10-23)15-11-13-3-1-2-4-14(13)12-15/h1-4,15-16H,5-12H2,(H2,20,21,25,26)
• InChIKey: RJNDZJLESFMTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.64208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7778432
• LogD (pH = 7.4): -0.086639665
• Log P: 0.2574037
• 摩尔折射率: 96.3435 cm^3
• 极化性: 37.10785 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4