2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}-2-methylpropane-1,3-diol

• ChemBase编号: 352849
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C12(Oc3ccc(CNC(CO)(CO)C)cc3)CN(CC1)CCC2
• Canonical SMILES: OCC(NCc1ccc(cc1)OC12CCCN(C2)CC1)(CO)C
• InChI: InChI=1S/C18H28N2O3/c1-17(13-21,14-22)19-11-15-3-5-16(6-4-15)23-18-7-2-9-20(12-18)10-8-18/h3-6,19,21-22H,2,7-14H2,1H3
• InChIKey: YDEXLVKZBOIRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}-2-methylpropane-1,3-diol
• IUPAC传统名: 2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}-2-methylpropane-1,3-diol
• 别名: 2-{[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]amino}-2-methylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.413453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6949587
• LogD (pH = 7.4): -2.9669695
• Log P: 0.63047564
• 摩尔折射率: 90.6785 cm^3
• 极化性: 35.93252 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -2.04
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7