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

• ChemBase编号: 839378
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)Cc2cc(F)ccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H21FN4O/c20-16-4-1-3-14(9-16)10-18(25)24-12-15-5-6-17(24)13-23(11-15)19-21-7-2-8-22-19/h1-4,7-9,15,17H,5-6,10-13H2/t15-,17+/m0/s1
• InChIKey: UOJXTPVMKHAUHI-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4555528
• LogD (pH = 7.4): 2.45768
• Log P: 2.4577072
• 摩尔折射率: 94.1779 cm^3
• 极化性: 35.269615 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3