3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 355418
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cnc(cc2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C25H28N4O3/c1-16-7-8-19(15-26-16)22(30)28-11-9-20(10-12-28)25(2)23(31)29(24(32)27-25)21-13-17-5-3-4-6-18(17)14-21/h3-8,15,20-21H,9-14H2,1-2H3,(H,27,32)
• InChIKey: ICMGGSBZIJZPPU-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-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.271557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9844267
• LogD (pH = 7.4): 2.012709
• Log P: 2.0131412
• 摩尔折射率: 120.3942 cm^3
• 极化性: 45.9616 Å^3
• 极化表面积: 82.61 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: 1.59
• LOG S: -6.76
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3