1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 61975
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)OC)Cc1cc(c2cnccc2)ccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)C(=O)OC(C)(C)C)Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C23H28N2O4/c1-22(2,3)29-21(27)25-12-10-23(16-25,20(26)28-4)14-17-7-5-8-18(13-17)19-9-6-11-24-15-19/h5-9,11,13,15H,10,12,14,16H2,1-4H3
• InChIKey: DBCDAUQMWPPZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate
• 别名: 3-(3-Pyridin-3-yl-benzyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

登记号

• MDL号: MFCD19691599
• PubChem SID: 162027714
• PubChem CID: 66509975

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.524771
• LogD (pH = 7.4): 3.5837774
• Log P: 3.584598
• 摩尔折射率: 110.2608 cm^3
• 极化性: 44.408993 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 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