3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-amine

• ChemBase编号: 307092
• 分子式: C10H22N2
• 平均质量: 170.29508
• 单一同位素质量: 170.17829871
• SMILES: N1(CC(C(C)(C)C)N)CCCC1
• Canonical SMILES: NC(C(C)(C)C)CN1CCCC1
• InChI: InChI=1S/C10H22N2/c1-10(2,3)9(11)8-12-6-4-5-7-12/h9H,4-8,11H2,1-3H3
• InChIKey: IWODVMXFHKPVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-amine
• IUPAC传统名: 3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-amine
• 别名: 3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine

登记号

• CAS号: 844882-19-5
• MDL号: MFCD05856879

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.736898
• LogD (pH = 7.4): -1.5863959
• Log P: 1.4810542
• 摩尔折射率: 53.2914 cm^3
• 极化性: 21.50448 Å^3
• 极化表面积: 29.26 Å^2