tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase编号: 800206
• 分子式: C18H26BrNO4
• 平均质量: 400.30734
• 单一同位素质量: 399.10452032
• SMILES: N1(C[C@H]([C@H](C1)c1cc(c(cc1)OC)OC)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1ccc(c(c1)OC)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26BrNO4/c1-18(2,3)24-17(21)20-10-13(9-19)14(11-20)12-6-7-15(22-4)16(8-12)23-5/h6-8,13-14H,9-11H2,1-5H3/t13-,14-/m1/s1
• InChIKey: DLEVCFDYTMOQRQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-1-carboxylate
• 别名: (3R,4S)-tert-butyl 3-(bromomethyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-1-carboxylate

理论计算性质

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1894844
• LogD (pH = 7.4): 3.1894844
• Log P: 3.1894844
• 摩尔折射率: 97.0585 cm^3
• 极化性: 37.669643 Å^3

分子性质

产品相关信息

• 纯度: >97%ee