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

• ChemBase编号: 845544
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)Cc2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O/c22-19-3-1-2-17(10-19)11-21(26)25-14-18-4-5-20(25)15-24(13-18)12-16-6-8-23-9-7-16/h1-3,6-10,18,20H,4-5,11-15H2/t18-,20+/m0/s1
• InChIKey: VOKQOTXQQJRYFQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-fluorophenyl)acetyl]-3-(4-pyridinylmethyl)-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): -0.1637748
• LogD (pH = 7.4): 1.6033573
• Log P: 2.318112
• 摩尔折射率: 99.5248 cm^3
• 极化性: 38.36119 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