(2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 568616
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H20N2O3S/c1-16(2)11-8-14(15(19)20)17(9-11)10-13-6-5-12(21-13)4-3-7-18/h5-6,11,14,18H,7-10H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: XAYGJIRJGZCXCY-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 4.50302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4442203
• LogD (pH = 7.4): -1.4094927
• Log P: -1.4086604
• 摩尔折射率: 80.1381 cm^3
• 极化性: 31.625938 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6