methyl 4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate

• ChemBase编号: 25214
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1C(C(=O)OC)(CC(C1c1ccccc1)CO)C
• Canonical SMILES: OCC1CC(NC1c1ccccc1)(C)C(=O)OC
• InChI: InChI=1S/C14H19NO3/c1-14(13(17)18-2)8-11(9-16)12(15-14)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3
• InChIKey: KKSBHAPHMQGUMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971906
• PubChem SID: 160988521
• PubChem CID: 46736074

理论计算性质

• Acid pKa: 15.407201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.012915755
• LogD (pH = 7.4): 1.1566412
• Log P: 1.2356097
• 摩尔折射率: 68.131 cm^3
• 极化性: 27.239523 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 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