(3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 308735
• 分子式: C9H18N2O2
• 平均质量: 186.25142
• 单一同位素质量: 186.13682783
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCCNCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCNCCC1
• InChI: InChI=1S/C9H18N2O2/c12-9-7-13-6-8(9)11-4-1-2-10-3-5-11/h8-10,12H,1-7H2/t8-,9-/m0/s1
• InChIKey: OMLCKZIESCBVHS-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol
• 别名: trans-4-(1,4-diazepan-1-yl)tetrahydro-3-furanol

登记号

• CAS号: 1212102-23-2
• MDL号: MFCD12198476

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5514045
• LogD (pH = 7.4): -3.71018
• Log P: -1.0748675
• 摩尔折射率: 50.3161 cm^3
• 极化性: 20.221697 Å^3
• 极化表面积: 44.73 Å^2