N-(oxolan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 310350
• 分子式: C12H22N2O
• 平均质量: 210.31588
• 单一同位素质量: 210.17321333
• SMILES: N12CC(NCC3OCCC3)C(CC1)CC2
• Canonical SMILES: C1COC(C1)CNC1CN2CCC1CC2
• InChI: InChI=1S/C12H22N2O/c1-2-11(15-7-1)8-13-12-9-14-5-3-10(12)4-6-14/h10-13H,1-9H2
• InChIKey: KBRMQPKDQYULBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-(tetrahydrofuran-2-ylmethyl)quinuclidin-3-amine

登记号

• MDL号: MFCD08272312

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3541455
• LogD (pH = 7.4): -1.806944
• Log P: 0.60135955
• 摩尔折射率: 60.9184 cm^3
• 极化性: 24.391283 Å^3
• 极化表面积: 24.5 Å^2