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

• ChemBase编号: 143905
• 分子式: C8H18Cl2N2O2
• 平均质量: 245.14672
• 单一同位素质量: 244.07453319
• SMILES: C1COCCN1[C@H]1CNC[C@@H]1O.Cl.Cl
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c11-8-6-9-5-7(8)10-1-3-12-4-2-10;;/h7-9,11H,1-6H2;2*1H/t7-,8-;;/m0../s1
• InChIKey: FYRDBEHYFIRUNY-FOMWZSOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol dihydrochloride
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol dihydrochloride
• 别名: trans-4-(4-Morpholinyl)-3-pyrrolidinol dihydrochloride

登记号

• MDL号: MFCD18071434
• PubChem SID: 162238122
• PubChem CID: 71311034

理论计算性质

• Acid pKa: 14.195779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.388954
• LogD (pH = 7.4): -3.7043762
• Log P: -1.1348273
• 摩尔折射率: 45.4507 cm^3
• 极化性: 18.385439 Å^3
• 极化表面积: 44.73 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): C8H18Cl2N2O2

详细说明

Sigma Aldrich - CBR00675

Other Notes
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