4-tert-butyl 2-methyl (2R,5S)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate

• ChemBase编号: 112900
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: [C@@]1(N[C@@H](C(C(=O)OC(C)(C)C)C1)c1nccs1)(C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@]1(CC(C)C)CC([C@H](N1)c1nccs1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-11(2)9-18(16(22)23-6)10-12(15(21)24-17(3,4)5)13(20-18)14-19-7-8-25-14/h7-8,11-13,20H,9-10H2,1-6H3/t12?,13-,18+/m0/s1
• InChIKey: WDPJTJAGOLEPPX-QLYHWAPBSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl 2-methyl (2R,5S)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate
• IUPAC传统名: 4-tert-butyl 2-methyl (2R,5S)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate
• 别名: 4-(tert-butyl) 2-methyl (2R,5S)-2-isobutyl-5-(1,3-thiazol-2-yl)tetrahydro-1H-pyrrole-2,4-dicarboxylate

登记号

• MDL号: MFCD12025840
• PubChem SID: 162097577
• PubChem CID: 51071999

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9296112
• LogD (pH = 7.4): 2.981815
• Log P: 2.982523
• 摩尔折射率: 94.7742 cm^3
• 极化性: 38.101784 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

产品相关信息

• 纯度: >95%