N-[(dimethyl-1,3-thiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 587479
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1c(sc(c1C)C)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: Cc1sc(nc1C)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C19H26N4S/c1-14-15(2)24-19(21-14)13-23(11-16-4-3-7-20-10-16)18-12-22-8-5-17(18)6-9-22/h3-4,7,10,17-18H,5-6,8-9,11-13H2,1-2H3
• InChIKey: XHHJNGOPIZDAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-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): -1.1398556
• LogD (pH = 7.4): 0.7367417
• Log P: 2.3062825
• 摩尔折射率: 99.2099 cm^3
• 极化性: 38.482285 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.35
• LOG S: -2.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5