tert-butyl N-(1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}pyrrolidin-3-yl)carbamate

• ChemBase编号: 808977
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NCC(c1ccc(cc1)OCc1ccccc1)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33N3O3/c1-24(2,3)30-23(28)26-20-13-14-27(16-20)22(15-25)19-9-11-21(12-10-19)29-17-18-7-5-4-6-8-18/h4-12,20,22H,13-17,25H2,1-3H3,(H,26,28)
• InChIKey: AYJXZURDIOKQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}pyrrolidin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}pyrrolidin-3-yl)carbamate
• 别名: 3-N-BOC-AMINO-1-[2-AMINO-1-(4-BENZYLOXY-PHENYL)-ETHYL]-PYRROLIDINE

登记号

• CAS号: 886365-19-1

理论计算性质

• Acid pKa: 14.502774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1599979
• LogD (pH = 7.4): 1.7965953
• Log P: 3.3875432
• 摩尔折射率: 118.6859 cm^3
• 极化性: 46.919285 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%