[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 308893
• 分子式: C6H13NO2
• 平均质量: 131.17292
• 单一同位素质量: 131.09462866
• SMILES: N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CNC[C@H]1CO
• InChI: InChI=1S/C6H13NO2/c8-3-5-1-7-2-6(5)4-9/h5-9H,1-4H2/t5-,6-/m0/s1
• InChIKey: ZRERAZQFEFFXSJ-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• 别名: trans-3,4-pyrrolidinediyldimethanol

登记号

• MDL号: MFCD18447642

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.082227
• LogD (pH = 7.4): -4.7235456
• Log P: -1.8473791
• 摩尔折射率: 34.8374 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 52.49 Å^2