tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase编号: 800195
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C[C@@H]([C@H](C1)c1c(c(ccc1)OC)OC)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1cccc(c1OC)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-10-12(9-19)14(11-20)13-7-6-8-15(22-4)16(13)23-5/h6-8,12,14H,9-11,19H2,1-5H3/t12-,14-/m0/s1
• InChIKey: PUPMJCBICLQFAQ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate
• 别名: (3S,4S)-tert-butyl 3-(aminomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4558588
• LogD (pH = 7.4): -0.6111757
• Log P: 1.5425155
• 摩尔折射率: 92.6815 cm^3
• 极化性: 36.48429 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >97%ee