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

• ChemBase编号: 862854
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(F)cccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c23-20-9-5-4-8-17(20)12-21(26)24-14-18-10-11-19(15-24)25(22(18)27)13-16-6-2-1-3-7-16/h1-9,18-19H,10-15H2/t18-,19+/m0/s1
• InChIKey: MKOIQXBJEXPEGT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-fluorophenyl)acetyl]-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): 2.8762484
• LogD (pH = 7.4): 2.8762484
• Log P: 2.8762484
• 摩尔折射率: 101.3549 cm^3
• 极化性: 38.949398 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4