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

• ChemBase编号: 742897
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H22N6OS/c25-16(8-15-12-26-18-21-6-7-23(15)18)24-10-13-2-3-14(24)11-22(9-13)17-19-4-1-5-20-17/h1,4-5,12-14H,2-3,6-11H2/t13-,14+/m0/s1
• InChIKey: OVVXHFBYBAOYHG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.01966119
• LogD (pH = 7.4): 0.63636696
• Log P: 0.6542367
• 摩尔折射率: 103.6614 cm^3
• 极化性: 38.48978 Å^3
• 极化表面积: 64.93 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: 1.29
• LOG S: -3.0
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3