(1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 395761
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c(cc(cc3)F)Cl)C[C@@H]1CC2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H18ClFN2O2/c1-19-13-5-3-11(16(19)22)8-20(9-13)15(21)6-10-2-4-12(18)7-14(10)17/h2,4,7,11,13H,3,5-6,8-9H2,1H3/t11-,13+/m0/s1
• InChIKey: LILKJZYTXQZLTQ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7558198
• LogD (pH = 7.4): 1.75582
• Log P: 1.75582
• 摩尔折射率: 81.5471 cm^3
• 极化性: 31.327353 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2