methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 44436
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(CC(C1c1ccc(cc1)C)CO)(C(=O)OC)C)C
• Canonical SMILES: OCC1CC(N(C1c1ccc(cc1)C)C)(C)C(=O)OC
• InChI: InChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3
• InChIKey: VGRXFBWPNOFSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
• 别名: Methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD09027168
• PubChem SID: 162049199
• PubChem CID: 18526282

理论计算性质

• Acid pKa: 15.406804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27615312
• LogD (pH = 7.4): 1.8508234
• Log P: 2.132079
• 摩尔折射率: 78.4669 cm^3
• 极化性: 30.843739 Å^3
• 极化表面积: 49.77 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

产品相关信息

• 纯度: >95%