2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 559926
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)Cl)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24ClFN2O2/c21-18-9-16(22)6-5-15(18)8-19(25)24-11-13-4-7-17(24)12-23(10-13)20(26)14-2-1-3-14/h5-6,9,13-14,17H,1-4,7-8,10-12H2/t13-,17+/m0/s1
• InChIKey: PRPAZOXVVVHZBY-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-chloro-4-fluorophenyl)acetyl]-3-(cyclobutylcarbonyl)-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): 2.8666139
• LogD (pH = 7.4): 2.866615
• Log P: 2.8666153
• 摩尔折射率: 98.1453 cm^3
• 极化性: 37.92948 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3