(2S,4R)-1-(2H3)methyl-4-propylpyrrolidine-2-carboxylic acid

• ChemBase编号: 177050
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: [C@H]1(C[C@H](N(C1)C)C(=O)O)CCC
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-3-4-7-5-8(9(11)12)10(2)6-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
• InChIKey: MAWGMRQFCUEYCT-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(^2H₃)methyl-4-propylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(^2H₃)methyl-4-propylpyrrolidine-2-carboxylic acid
• 别名: 4R)-4-Propyl-hygric Acid-d3; (4R)-4-Propyl-hygric Acid-d3; (2S,4R)-4-Propyl-1-methylpyrrolidine-2-carboxylic Acid-d3; 1-Methyl-4-propylproline-d3; (trans)-4-Propyl-1-methyl-L-proline-d3

登记号

• PubChem SID: 164232960
• PubChem CID: 71751852

理论计算性质

• Acid pKa: 2.0272996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1906319
• LogD (pH = 7.4): -1.1907777
• Log P: -1.1905562
• 摩尔折射率: 47.0326 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Off-White Solid