tert-butyl (3R,4R)-3-(bromomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 800128
• 分子式: C20H24BrNO2
• 平均质量: 390.31406
• 单一同位素质量: 389.09904101
• SMILES: N1(C[C@@H]([C@@H](C1)c1c2ccccc2ccc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1cccc2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24BrNO2/c1-20(2,3)24-19(23)22-12-15(11-21)18(13-22)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18H,11-13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: BNOVFTFCHUEJBP-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4943037
• LogD (pH = 7.4): 4.4943037
• Log P: 4.4943037
• 摩尔折射率: 100.5823 cm^3
• 极化性: 39.97618 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >97%ee