(1S,6R)-9-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 418144
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(n2c(nc(c2)c2c(ccc(c2)C)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)c1cc(C)ccc1C
• InChI: InChI=1S/C21H22N4O2S/c1-12-3-4-13(2)16(7-12)17-10-24-18(11-28-21(24)23-17)20(27)25-14-5-6-15(25)9-22-19(26)8-14/h3-4,7,10-11,14-15H,5-6,8-9H2,1-2H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: AOHDGLRHHPCJPD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[6-(2,5-dimethylphenyl)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: 13.897828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5551357
• LogD (pH = 7.4): 2.556679
• Log P: 2.5566988
• 摩尔折射率: 119.5236 cm^3
• 极化性: 41.93752 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: 1.89
• LOG S: -3.69
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2