5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 761442
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: s1c(C2N(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O2S/c1-21(2,25)12-11-15-5-7-16(8-6-15)14-23-13-3-4-17(23)18-9-10-19(26-18)20(22)24/h5-10,17,25H,3-4,13-14H2,1-2H3,(H2,22,24)
• InChIKey: DDIDDBKCMIQZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.28908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9913238
• LogD (pH = 7.4): 2.7483106
• Log P: 3.4042873
• 摩尔折射率: 103.6817 cm^3
• 极化性: 40.14181 Å^3
• 极化表面积: 66.56 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: 2.21
• LOG S: -3.78
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6