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

• ChemBase编号: 332364
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O3S/c1-27(25(32)30(26(33)28-27)22-16-19-5-3-4-6-20(19)17-22)21-11-13-29(14-12-21)24(31)15-18-7-9-23(34-2)10-8-18/h3-10,21-22H,11-17H2,1-2H3,(H,28,33)
• InChIKey: AMFNBEOONVOUDN-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-[4-(methylsulfanyl)phenyl]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-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-(1-{[4-(methylthio)phenyl]acetyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.534085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7078254
• LogD (pH = 7.4): 3.7077944
• Log P: 3.707826
• 摩尔折射率: 134.7699 cm^3
• 极化性: 52.022823 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4