3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 353715
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)c2ccccc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-26(20-11-13-28(14-12-20)23(31)22(30)17-7-3-2-4-8-17)24(32)29(25(33)27-26)21-15-18-9-5-6-10-19(18)16-21/h2-10,20-21H,11-16H2,1H3,(H,27,33)
• InChIKey: MYZKQEUUJZIQHF-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-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.32285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9591014
• LogD (pH = 7.4): 2.959051
• Log P: 2.9591022
• 摩尔折射率: 122.9011 cm^3
• 极化性: 47.199917 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 2.01
• LOG S: -6.26
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4