methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 330626
• 分子式: C17H17FN2O6
• 平均质量: 364.3250832
• 单一同位素质量: 364.10706449
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(F)ccc2)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc(n1)COc1cccc(c1)F)O
• InChI: InChI=1S/C17H17FN2O6/c1-24-17(23)14-6-11(21)7-20(14)16(22)13-8-26-15(19-13)9-25-12-4-2-3-10(18)5-12/h2-5,8,11,14,21H,6-7,9H2,1H3/t11-,14+/m1/s1
• InChIKey: IWLCVIPYIBLRNE-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.793998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4755837
• LogD (pH = 7.4): 0.47558367
• Log P: 0.4755837
• 摩尔折射率: 85.3443 cm^3
• 极化性: 32.891888 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.83
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 6