3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 443754
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(C)cccc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-18-7-3-4-10-21(18)17-28-13-11-22(12-14-28)26(2)24(30)29(25(31)27-26)23-15-19-8-5-6-9-20(19)16-23/h3-10,22-23H,11-17H2,1-2H3,(H,27,31)
• InChIKey: CPNOHCXIYQHUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-methylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.799281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0298994
• LogD (pH = 7.4): 2.5980637
• Log P: 4.256269
• 摩尔折射率: 122.6717 cm^3
• 极化性: 47.38474 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4