2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 829891
• 分子式: C18H21ClFN3O3
• 平均质量: 381.8290432
• 单一同位素质量: 381.12554745
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H21ClFN3O3/c1-21(2)16(24)10-23-13-5-3-11(17(23)25)8-22(9-13)18(26)14-6-4-12(20)7-15(14)19/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: PIIOGENQDQCGCN-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-chloro-4-fluorobenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8940473
• LogD (pH = 7.4): 0.89404744
• Log P: 0.89404744
• 摩尔折射率: 95.1959 cm^3
• 极化性: 36.087383 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.38
• LOG S: -2.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3