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

• ChemBase编号: 464615
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C18H25FN2O/c1-2-9-20-11-14-7-8-16(20)13-21(12-14)18(22)10-15-5-3-4-6-17(15)19/h3-6,14,16H,2,7-13H2,1H3/t14-,16-/m1/s1
• InChIKey: HMUDGPBLPUQAMI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-fluorophenyl)acetyl]-6-propyl-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): -0.5391572
• LogD (pH = 7.4): 1.0253825
• Log P: 2.6906416
• 摩尔折射率: 86.3417 cm^3
• 极化性: 33.352177 Å^3
• 极化表面积: 23.55 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: 3.25
• LOG S: -4.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4