2-[(1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 673441
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4scnc4cc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C19H22N4O3S/c1-21(2)17(24)10-23-14-5-3-13(19(23)26)8-22(9-14)18(25)12-4-6-15-16(7-12)27-11-20-15/h4,6-7,11,13-14H,3,5,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VLBQYCYGDKRMFC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(1,3-benzothiazol-6-ylcarbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28745332
• LogD (pH = 7.4): 0.28752583
• Log P: 0.28752676
• 摩尔折射率: 101.2454 cm^3
• 极化性: 39.710915 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.72
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3