methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

• ChemBase编号: 25215
• 分子式: C15H20FNO4
• 平均质量: 297.3220032
• 单一同位素质量: 297.13763635
• SMILES: N1C(c2c(ccc(c2)OC)F)C(CC1(C(=O)OC)C)CO
• Canonical SMILES: OCC1CC(NC1c1cc(OC)ccc1F)(C)C(=O)OC
• InChI: InChI=1S/C15H20FNO4/c1-15(14(19)21-3)7-9(8-18)13(17-15)11-6-10(20-2)4-5-12(11)16/h4-6,9,13,17-18H,7-8H2,1-3H3
• InChIKey: HNSCHFUJHKSHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• 别名: Methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

登记号

• MDL号: MFCD09971907
• PubChem SID: 160988522
• PubChem CID: 46736075

理论计算性质

• Acid pKa: 15.407052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6942897
• LogD (pH = 7.4): 1.2079079
• Log P: 1.2206403
• 摩尔折射率: 74.8106 cm^3
• 极化性: 29.48444 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false