(3S,4S)-1-(2-methoxy-2-methylpropanoyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 745918
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: N1(C(=O)C(OC)(C)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)C(OC)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)13(2,3)18-4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m1/s1
• InChIKey: WCXKHQZWSXNRQY-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-methoxy-2-methylpropanoyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-methoxy-2-methylpropanoyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2-methoxy-2-methylpropanoyl)-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5743027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30971682
• LogD (pH = 7.4): -1.4649287
• Log P: 1.283032
• 摩尔折射率: 67.2204 cm^3
• 极化性: 26.41152 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5