(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 76091
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@H](C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: ISEHHCOIDMZBSU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3R,4S)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: 1-[(tert-Butyl)oxycarbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD02089476
• PubChem SID: 162041008
• PubChem CID: 45933799

理论计算性质

• Acid pKa: 4.2441635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9388886
• LogD (pH = 7.4): -0.7870566
• Log P: 2.2158697
• 摩尔折射率: 84.3452 cm^3
• 极化性: 32.98786 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true