1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride

• ChemBase编号: 89335
• 分子式: C6H12ClNO5
• 平均质量: 213.61618
• 单一同位素质量: 213.04040017
• SMILES: C(C12C(C(C(N1)(O2)CO)O)O)O.Cl
• Canonical SMILES: OCC12NC(O1)(C(C2O)O)CO.Cl
• InChI: InChI=1S/C6H11NO5.ClH/c8-1-5-3(10)4(11)6(2-9,7-5)12-5;/h3-4,7-11H,1-2H2;1H
• InChIKey: QLBBNOHWPWKSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride
• IUPAC传统名: 1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride
• 别名: 2,5-Anhydro-2,5-imino-D-mannitol hydrochloride

登记号

• MDL号: MFCD00467684
• PubChem SID: 162076215
• PubChem CID: 71299542

理论计算性质

• Acid pKa: 12.178128
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.1034887
• LogD (pH = 7.4): -2.103416
• Log P: -2.1034076
• 摩尔折射率: 35.9989 cm^3
• 极化性: 15.2696705 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR4835T

Many pyrrolidines are powerful inhibitors of glycohydrolases, enzymes responsible for glycoproteinprocessing & the gastrointestinal breakdown of dietarycarbohydrates.