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

• ChemBase编号: 386865
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C24H29N3O2S/c1-16-9-12-30-21(16)15-26-10-7-19(8-11-26)24(2)22(28)27(23(29)25-24)20-13-17-5-3-4-6-18(17)14-20/h3-6,9,12,19-20H,7-8,10-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: WUQKOJUJTIPNCN-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-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.713887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9196609
• LogD (pH = 7.4): 2.4618647
• Log P: 4.1691504
• 摩尔折射率: 119.5616 cm^3
• 极化性: 46.025166 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: 3.65
• LOG S: -5.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4