(3S,4S)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 596029
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H19NO3S/c1-3-4-10-7-15(8-11(10)14(17)18)13(16)12-6-5-9(2)19-12/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: HKOLHABNNDIHPK-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-methyl-2-thienyl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.689685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9965577
• LogD (pH = 7.4): 0.21870038
• Log P: 2.86854
• 摩尔折射率: 74.1765 cm^3
• 极化性: 28.16818 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.28
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4