1-(2,3-dihydro-1H-inden-2-yl)-4-({[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 432276
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: N1(C(=O)CC(C1)NCc1sc(C#CCO)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC#Cc1ccc(s1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2S/c24-9-3-6-19-7-8-20(26-19)13-22-17-12-21(25)23(14-17)18-10-15-4-1-2-5-16(15)11-18/h1-2,4-5,7-8,17-18,22,24H,9-14H2
• InChIKey: ONGYXXHNLHZCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.009586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15981989
• LogD (pH = 7.4): 1.8941809
• Log P: 2.6398473
• 摩尔折射率: 100.876 cm^3
• 极化性: 39.622223 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6