N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 754109
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(CNC2CN3CCC2CC3)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC1CN2CCC1CC2
• InChI: InChI=1S/C20H25N3O2/c1-24-18-6-2-3-7-19(18)25-20-16(5-4-10-21-20)13-22-17-14-23-11-8-15(17)9-12-23/h2-7,10,15,17,22H,8-9,11-14H2,1H3
• InChIKey: MQRZOLHVDAMYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49025008
• LogD (pH = 7.4): 1.0590035
• Log P: 2.6266446
• 摩尔折射率: 98.1369 cm^3
• 极化性: 38.609287 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.79
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6