(3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 596823
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)Cc1cscc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C14H19NO3S/c1-2-3-11-7-15(8-12(11)14(17)18)13(16)6-10-4-5-19-9-10/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,17,18)/t11-,12-/m1/s1
• InChIKey: NAGHWYDHDHSDAQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-(3-thienylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.8979177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3719301
• LogD (pH = 7.4): -0.39406872
• Log P: 2.0704052
• 摩尔折射率: 73.3875 cm^3
• 极化性: 28.433714 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.19
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5