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

• ChemBase编号: 173898
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: C1[C@@H](C[C@H](N1C)C(=O)O)CCC.Cl
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)O)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-3-4-7-5-8(9(11)12)10(2)6-7;/h7-8H,3-6H2,1-2H3,(H,11,12);1H/t7-,8+;/m1./s1
• InChIKey: HXLBKTSQKYGOOA-WLYNEOFISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC传统名: (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
• 别名: L-trans-1-Methyl-4-propyl-proline Hydrochloride; 4-n-Propyl Hygric Acid Hydrochloride; trans-Propylhygric Acid Hydrochloride; 1-Methyl-4-propyl-L-trans-proline Hydrochloride; (4R)-1-Methyl-4-propyl-L-proline Hydrochloride

登记号

• CAS号: 6734-79-8
• PubChem SID: 164229808
• PubChem CID: 22802137

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: DMSO; Methanol; Water
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - M320285

Proline derivative, and an intermediate in the production of biosynthetic antibiotics.