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

• ChemBase编号: 327528
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ncsc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)Cc1cscn1
• InChI: InChI=1S/C23H26N4O3S/c1-23(17-6-8-26(9-7-17)20(28)12-18-13-31-14-24-18)21(29)27(22(30)25-23)19-10-15-4-2-3-5-16(15)11-19/h2-5,13-14,17,19H,6-12H2,1H3,(H,25,30)
• InChIKey: VKPSTAJQGOCNPG-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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.189494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1240516
• LogD (pH = 7.4): 2.1241796
• Log P: 2.1242518
• 摩尔折射率: 116.8474 cm^3
• 极化性: 44.959267 Å^3
• 极化表面积: 82.61 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: 2.45
• LOG S: -5.78
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4