N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 616519
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CN3CCC2CC3)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC1CN2CCC1CC2)C
• InChI: InChI=1S/C21H27N3O/c1-15-5-3-6-16(2)20(15)25-21-18(7-4-10-22-21)13-23-19-14-24-11-8-17(19)9-12-24/h3-7,10,17,19,23H,8-9,11-14H2,1-2H3
• InChIKey: MZZPGMOOBQBUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69341755
• LogD (pH = 7.4): 2.2417185
• Log P: 3.8111587
• 摩尔折射率: 101.7561 cm^3
• 极化性: 39.64137 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.67
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5