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

• ChemBase编号: 808982
• 分子式: C18H26F3N3O2
• 平均质量: 373.4131496
• 单一同位素质量: 373.19771175
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)23-14-8-9-24(11-14)15(10-22)12-4-6-13(7-5-12)18(19,20)21/h4-7,14-15H,8-11,22H2,1-3H3,(H,23,25)
• InChIKey: ASGBDICQONEGBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 886365-38-4

理论计算性质

• Acid pKa: 13.918883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56915665
• LogD (pH = 7.4): 1.1303962
• Log P: 2.6985898
• 摩尔折射率: 93.5838 cm^3
• 极化性: 35.854877 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%