methyl (2S,4R)-1-{[4-(acetyloxy)-3,5-dimethylphenyl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 598888
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)c(c(c1)C)OC(=O)C)O
• InChI: InChI=1S/C17H23NO5/c1-10-5-13(6-11(2)16(10)23-12(3)19)8-18-9-14(20)7-15(18)17(21)22-4/h5-6,14-15,20H,7-9H2,1-4H3/t14-,15+/m1/s1
• InChIKey: YSGWXTJCGSTFJH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[4-(acetyloxy)-3,5-dimethylphenyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[4-(acetyloxy)-3,5-dimethylphenyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-[4-(acetyloxy)-3,5-dimethylbenzyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7496281
• LogD (pH = 7.4): 1.6068475
• Log P: 1.6426798
• 摩尔折射率: 85.2734 cm^3
• 极化性: 33.38686 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.95
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6