3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 639738
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H24N4O3/c24-17-12-20-19(26)23(17)13-18(25)22-9-7-21(8-10-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,16H,5-13H2,(H,20,26)
• InChIKey: DCSNYCLDPLLSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.999387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9631982
• LogD (pH = 7.4): -0.2366365
• Log P: 0.29632658
• 摩尔折射率: 96.6415 cm^3
• 极化性: 37.108757 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: 0.82
• LOG S: -2.5
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3