tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate

• ChemBase编号: 800229
• 分子式: C18H24BrNO2
• 平均质量: 366.29266
• 单一同位素质量: 365.09904101
• SMILES: N1(C[C@@H]([C@H](C1)C=Cc1ccccc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@@H]1C=Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/t15-,16-/m0/s1
• InChIKey: IDLYIGODMPGYIU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
• 别名: (3R,4R)-tert-butyl 3-(bromomethyl)-4-styrylpyrrolidine-1-carboxylate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1147428
• LogD (pH = 7.4): 4.1147428
• Log P: 4.1147428
• 摩尔折射率: 94.4507 cm^3
• 极化性: 36.043716 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >97%ee