(2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 490585
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: N1([C@H](C(=O)O)C[C@H](C1)O)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C16H19NO6/c1-2-14(19)10-3-5-12(6-4-10)23-9-15(20)17-8-11(18)7-13(17)16(21)22/h3-6,11,13,18H,2,7-9H2,1H3,(H,21,22)/t11-,13+/m1/s1
• InChIKey: HVDMZJSWAICLDK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-4-hydroxy-1-[(4-propionylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.325865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0180917
• LogD (pH = 7.4): -3.2803028
• Log P: 0.1401902
• 摩尔折射率: 79.9399 cm^3
• 极化性: 31.19558 Å^3
• 极化表面积: 104.14 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 6