N-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 440041
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N12CC(NCc3c(c(OC)ccc3)OCCN(C)C)C(CC2)CC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNC1CN2CCC1CC2
• InChI: InChI=1S/C19H31N3O2/c1-21(2)11-12-24-19-16(5-4-6-18(19)23-3)13-20-17-14-22-9-7-15(17)8-10-22/h4-6,15,17,20H,7-14H2,1-3H3
• InChIKey: VGGYCMJCXCQQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5707474
• LogD (pH = 7.4): -1.3401101
• Log P: 1.6105456
• 摩尔折射率: 98.2218 cm^3
• 极化性: 38.748295 Å^3
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.23
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 8