(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine dihydrochloride

• ChemBase编号: 143903
• 分子式: C7H18Cl2N2O
• 平均质量: 217.13662
• 单一同位素质量: 216.07961857
• SMILES: CCN1C[C@@H]([C@H](C1)OC)N.Cl.Cl
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1N)CC.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c1-3-9-4-6(8)7(5-9)10-2;;/h6-7H,3-5,8H2,1-2H3;2*1H/t6-,7-;;/m0../s1
• InChIKey: LMEBSEDFMOQHED-JFYKYWLVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine dihydrochloride
• IUPAC传统名: (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine dihydrochloride
• 别名: trans-1-Ethyl-4-methoxy-3-pyrrolidinamine dihydrochloride

登记号

• PubChem SID: 162238120
• PubChem CID: 71311032

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5278153
• LogD (pH = 7.4): -2.261817
• Log P: -0.3489727
• 摩尔折射率: 41.1014 cm^3
• 极化性: 16.638529 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H18Cl2N2O

详细说明

Sigma Aldrich - CBR00676

Other Notes
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