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

• ChemBase编号: 349961
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cscc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C24H27N3O3S/c1-24(19-6-9-26(10-7-19)21(28)12-16-8-11-31-15-16)22(29)27(23(30)25-24)20-13-17-4-2-3-5-18(17)14-20/h2-5,8,11,15,19-20H,6-7,9-10,12-14H2,1H3,(H,25,30)
• InChIKey: IEQLCTMXTKVVQV-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-(thiophen-3-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-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.492863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8600502
• LogD (pH = 7.4): 2.860016
• Log P: 2.8600507
• 摩尔折射率: 119.1168 cm^3
• 极化性: 45.810936 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: 3.75
• LOG S: -6.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4