1-[(1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 733329
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C16H18ClFN2O2/c1-10(21)19-7-11-2-4-13(9-19)20(8-11)16(22)14-6-12(17)3-5-15(14)18/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: OOFPXIANDGJQBH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(5-chloro-2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6620847
• LogD (pH = 7.4): 1.6620849
• Log P: 1.6620849
• 摩尔折射率: 82.0937 cm^3
• 极化性: 31.116632 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1