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

• ChemBase编号: 326115
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C21H22N4O2S/c1-2-13-3-5-14(6-4-13)17-11-24-18(12-28-21(24)23-17)20(27)25-15-7-8-16(25)10-22-19(26)9-15/h3-6,11-12,15-16H,2,7-10H2,1H3,(H,22,26)/t15-,16+/m1/s1
• InChIKey: KCKFOJVECHLSRJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(4-ethylphenyl)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-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[6-(4-ethylphenyl)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: 13.887452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.486248
• LogD (pH = 7.4): 2.4878259
• Log P: 2.4878461
• 摩尔折射率: 119.0834 cm^3
• 极化性: 42.012844 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.76
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3