(3S,4S)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol dihydrochloride

• ChemBase编号: 143902
• 分子式: C8H18Cl2N2O
• 平均质量: 229.14732
• 单一同位素质量: 228.07961857
• SMILES: C1CCN(C1)[C@H]1CNC[C@@H]1O.Cl.Cl
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O.2ClH/c11-8-6-9-5-7(8)10-3-1-2-4-10;;/h7-9,11H,1-6H2;2*1H/t7-,8-;;/m0../s1
• InChIKey: ZEJMNWIUVPGSNL-FOMWZSOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol dihydrochloride
• IUPAC传统名: (3S,4S)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol dihydrochloride
• 别名: trans-1,3′-Bipyrrolidin-4′-ol dihydrochloride

登记号

• MDL号: MFCD18071208
• PubChem SID: 162238119
• PubChem CID: 71311031

理论计算性质

• Acid pKa: 14.19611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9943721
• LogD (pH = 7.4): -3.1204958
• Log P: -0.5105293
• 摩尔折射率: 43.9172 cm^3
• 极化性: 17.678791 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H18Cl2N2O

详细说明

Sigma Aldrich - CBR00677

Other Notes
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