(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(2H5)phenylsulfanyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 176667
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: C1[C@H](C[C@H](N1C(=O)OC(C)(C)C)C(=O)O)Sc1ccccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)22-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: CFOPWPUEKDDDFO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(^2H₅)phenylsulfanyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[(^2H₅)phenylsulfanyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,cis)-4-(Phenylthio)-1,2-pyrrolidinedicarboxylic-d5 Acid 1-(1,1-Dimethylethyl) Ester; (2S,4S)-4-(Phenylthio)-1,2-pyrrolidinedicarboxylic-d5 Acid 1-(1,1-Dimethylethyl) Ester

登记号

• PubChem SID: 164232577
• PubChem CID: 71751646

理论计算性质

• Acid pKa: 3.8865824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2542537
• LogD (pH = 7.4): -0.34758723
• Log P: 2.8728845
• 摩尔折射率: 85.1083 cm^3
• 极化性: 33.519165 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

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Syrup

详细说明

Toronto Research Chemicals - P337062

Used in the preparation of labelled Zofenopril (Z587002).