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

• ChemBase编号: 317951
• 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)NCc1scc(C#CCO)c1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2S/c24-7-3-4-15-8-20(26-14-15)12-22-18-11-21(25)23(13-18)19-9-16-5-1-2-6-17(16)10-19/h1-2,5-6,8,14,18-19,22,24H,7,9-13H2
• InChIKey: OHACRCTVMWRREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(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-({[4-(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-({[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.091499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.016677596
• LogD (pH = 7.4): 1.7170798
• Log P: 2.507408
• 摩尔折射率: 101.0919 cm^3
• 极化性: 39.61205 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: -4.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6