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

• ChemBase编号: 439998
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(c(cc1)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN1C[C@@H](C[C@H]1C(=O)OC)O
• InChI: InChI=1S/C18H25NO6/c1-4-24-17-6-5-13(7-14(17)11-25-12(2)20)9-19-10-15(21)8-16(19)18(22)23-3/h5-7,15-16,21H,4,8-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: FHYROGVRLZPGOY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27177685
• LogD (pH = 7.4): 0.86499834
• Log P: 0.88148844
• 摩尔折射率: 91.2378 cm^3
• 极化性: 36.089924 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 9