1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-fluorophenyl)propan-1-one

• ChemBase编号: 346499
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1(C(=O)CCc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCc1ccccc1F
• InChI: InChI=1S/C23H27FN2O/c24-22-9-5-4-8-20(22)11-13-23(27)26-16-19-10-12-21(17-26)25(15-19)14-18-6-2-1-3-7-18/h1-9,19,21H,10-17H2/t19-,21-/m1/s1
• InChIKey: PWYJMQHCTBBWLZ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-fluorophenyl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(2-fluorophenyl)propanoyl]-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): 1.0362209
• LogD (pH = 7.4): 2.7703414
• Log P: 3.980353
• 摩尔折射率: 106.2827 cm^3
• 极化性: 41.104343 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5