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

• ChemBase编号: 538259
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)Cc2c(F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O/c22-20-6-2-1-5-18(20)10-21(26)25-14-17-7-8-19(25)15-24(13-17)12-16-4-3-9-23-11-16/h1-6,9,11,17,19H,7-8,10,12-15H2/t17-,19+/m0/s1
• InChIKey: IXGJWTSTAJLODN-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.042149242
• LogD (pH = 7.4): 1.7061955
• Log P: 2.318112
• 摩尔折射率: 99.5248 cm^3
• 极化性: 38.361336 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4