tert-butyl 3-amino-4-(diethylamino)pyrrolidine-1-carboxylate

• ChemBase编号: 282511
• 分子式: C13H27N3O2
• 平均质量: 257.37238
• 单一同位素质量: 257.21032712
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)N)N(CC)CC
• Canonical SMILES: CCN(C1CN(CC1N)C(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C13H27N3O2/c1-6-15(7-2)11-9-16(8-10(11)14)12(17)18-13(3,4)5/h10-11H,6-9,14H2,1-5H3
• InChIKey: IZZNUFZSUWLFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-amino-4-(diethylamino)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-amino-4-(diethylamino)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-amino-4-(diethylamino)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD18089629
• PubChem SID: 180668042
• PubChem CID: 50987944

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2773979
• LogD (pH = 7.4): -0.74914145
• Log P: 0.9736004
• 摩尔折射率: 72.526 cm^3
• 极化性: 28.89918 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.888

产品相关信息

• 纯度: 95%