2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 536684
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12nc(CC(=O)N3[C@H]4CN(c5nccnc5)C[C@@H](C3)CC4)cn1ccs2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N6OS/c25-17(7-14-11-22-5-6-26-18(22)21-14)24-10-13-1-2-15(24)12-23(9-13)16-8-19-3-4-20-16/h3-6,8,11,13,15H,1-2,7,9-10,12H2/t13-,15+/m0/s1
• InChIKey: DXKIKHQGMRUWFL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91114616
• LogD (pH = 7.4): 0.9245242
• Log P: 0.9246975
• 摩尔折射率: 110.4333 cm^3
• 极化性: 37.283005 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3