tert-butyl (3S,4S)-3-(aminomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 800135
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C[C@@H]([C@H](C1)c1c2ccccc2ccc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1cccc2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H26N2O2/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,11-13,21H2,1-3H3/t15-,18-/m0/s1
• InChIKey: RGQLZDIFLKYJAQ-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15104246
• LogD (pH = 7.4): 0.69361085
• Log P: 2.8473349
• 摩尔折射率: 96.2053 cm^3
• 极化性: 38.98354 Å^3
• 极化表面积: 55.56 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