(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 405649
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: N1(C(=O)c2cc(sc2)CC)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C14H20N2O3S/c1-4-11-5-9(8-20-11)13(17)16-7-10(15(2)3)6-12(16)14(18)19/h5,8,10,12H,4,6-7H2,1-3H3,(H,18,19)/t10-,12+/m1/s1
• InChIKey: PISDZDNVQLFLSP-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(5-ethyl-3-thienyl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9579916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9392831
• LogD (pH = 7.4): -0.9409264
• Log P: -0.932676
• 摩尔折射率: 78.0315 cm^3
• 极化性: 29.692244 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4