3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[2-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 330340
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(c(ccc2F)F)F)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C26H26F3N3O3/c1-26(24(34)32(25(35)30-26)18-12-15-4-2-3-5-16(15)13-18)17-8-10-31(11-9-17)22(33)14-19-20(27)6-7-21(28)23(19)29/h2-7,17-18H,8-14H2,1H3,(H,30,35)
• InChIKey: HOPAURBLNNOTPU-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-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[2-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2,3,6-trifluorophenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.762534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5077121
• LogD (pH = 7.4): 3.5075283
• Log P: 3.5077145
• 摩尔折射率: 122.6602 cm^3
• 极化性: 46.2782 Å^3
• 极化表面积: 69.72 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: 4.47
• LOG S: -7.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4