N-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 650124
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(scc1CN(C1CN2CCC1CC2)Cc1cnccc1)NC
• Canonical SMILES: CNc1scc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5S/c1-19-18-21-16(13-24-18)11-23(10-14-3-2-6-20-9-14)17-12-22-7-4-15(17)5-8-22/h2-3,6,9,13,15,17H,4-5,7-8,10-12H2,1H3,(H,19,21)
• InChIKey: OKLPGABWEBJSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• Log P: 1.694385
• 摩尔折射率: 99.38 cm^3
• 极化性: 37.93332 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.68748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6502092
• LogD (pH = 7.4): 0.10240786

Provided by Chembridge

• Log P: 1.35
• LOG S: -0.55
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1