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

• ChemBase编号: 662136
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3n4c(=NCC4)sc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C15H22N4O3S2/c1-24(21,22)17-7-11-2-3-12(9-17)19(8-11)14(20)6-13-10-23-15-16-4-5-18(13)15/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: MNYMCWWCDUETCJ-NWDGAFQWSA-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-[(1R,5R)-3-methanesulfonyl-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-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-(methylsulfonyl)-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): -1.9026474
• LogD (pH = 7.4): -1.2880685
• Log P: -1.270226
• 摩尔折射率: 94.4248 cm^3
• 极化性: 36.760353 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.25
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2