3-amino-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 315674
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C1(C(=O)O)(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C15H20N2O3S/c1-14(2,20)6-5-11-3-4-12(21-11)9-17-8-7-15(16,10-17)13(18)19/h3-4,20H,7-10,16H2,1-2H3,(H,18,19)
• InChIKey: HWHSNVNZEFZURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.4857255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0638554
• LogD (pH = 7.4): -1.1917843
• Log P: -1.1841979
• 摩尔折射率: 79.4203 cm^3
• 极化性: 31.62594 Å^3

Provided by Chembridge

• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -3.29