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

• ChemBase编号: 699540
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: n1c(csc1C)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: Cc1scc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C18H24N4S/c1-14-20-17(13-23-14)11-22(10-15-3-2-6-19-9-15)18-12-21-7-4-16(18)5-8-21/h2-3,6,9,13,16,18H,4-5,7-8,10-12H2,1H3
• InChIKey: YEBNGXBWJPVMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(2-methyl-1,3-thiazol-4-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): -1.6667889
• LogD (pH = 7.4): 0.07271561
• Log P: 1.6604217
• 摩尔折射率: 94.1536 cm^3
• 极化性: 36.720318 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: 1.87
• LOG S: -0.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5