tert-butyl 3-(aminomethyl)-4-(morpholin-4-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 282509
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)CN)N1CCOCC1
• Canonical SMILES: NCC1CN(CC1N1CCOCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O3/c1-14(2,3)20-13(18)17-9-11(8-15)12(10-17)16-4-6-19-7-5-16/h11-12H,4-10,15H2,1-3H3
• InChIKey: MCHMILDYUDVJKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18089627
• PubChem SID: 180668040
• PubChem CID: 50986403

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3578548
• LogD (pH = 7.4): -2.2293572
• Log P: 0.03550282
• 摩尔折射率: 76.9905 cm^3
• 极化性: 30.721256 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.841

产品相关信息

• 纯度: 95%