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

• ChemBase编号: 658201
• 分子式: C19H17ClN4O2S
• 平均质量: 400.88188
• 单一同位素质量: 400.07607448
• SMILES: c1(n2c(nc(c2)c2c(Cl)cccc2)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)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O2S/c20-14-4-2-1-3-13(14)15-9-23-16(10-27-19(23)22-15)18(26)24-11-5-6-12(24)8-21-17(25)7-11/h1-4,9-12H,5-8H2,(H,21,25)/t11-,12+/m1/s1
• InChIKey: PQBVKMAXTNBKGN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(2-chlorophenyl)imidazo[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-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[6-(2-chlorophenyl)imidazo[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: 13.825511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.132515
• LogD (pH = 7.4): 2.1338832
• Log P: 2.133901
• 摩尔折射率: 114.246 cm^3
• 极化性: 40.323402 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.36
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2