1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 550559
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: N1(C(=O)CC(C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ccc(cc1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2OS/c1-25-20-8-6-15(7-9-20)13-22-18-12-21(24)23(14-18)19-10-16-4-2-3-5-17(16)11-19/h2-9,18-19,22H,10-14H2,1H3
• InChIKey: CDOQXSRSQUCBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(methylthio)benzyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• LogD (pH = 7.4): 2.353406
• Log P: 3.5162494
• 摩尔折射率: 104.5131 cm^3
• 极化性: 40.83309 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.69024825

Provided by Chembridge

• Log P: 4.16
• LOG S: -4.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1