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

• ChemBase编号: 843491
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C1CN2CCC1CC2)(Cc1cnccc1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-2-6-20(7-3-1)25-14-13-24(16-18-5-4-10-22-15-18)21-17-23-11-8-19(21)9-12-23/h1-7,10,15,19,21H,8-9,11-14,16-17H2
• InChIKey: ADRLUVKDYYJPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6920455
• LogD (pH = 7.4): 0.7741157
• Log P: 2.7166688
• 摩尔折射率: 100.9663 cm^3
• 极化性: 39.73731 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.97
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7