(1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 597157
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C14H16N4O2S/c1-8-6-17-11(7-21-14(17)16-8)13(20)18-9-2-3-10(18)5-15-12(19)4-9/h6-7,9-10H,2-5H2,1H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: QLBKAQJBGMMZAG-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.81121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38391602
• LogD (pH = 7.4): -0.37200356
• Log P: -0.3718494
• 摩尔折射率: 89.2685 cm^3
• 极化性: 29.330036 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.8
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1