2-(3-fluorophenoxy)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 418699
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)COc3cc(F)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22FN3O3/c22-16-4-3-5-18(10-16)28-14-20(26)25-12-15-7-8-17(25)13-24(11-15)21(27)19-6-1-2-9-23-19/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1
• InChIKey: FQQIYGKXHVZEOO-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7431062
• LogD (pH = 7.4): 1.7431215
• Log P: 1.7431217
• 摩尔折射率: 100.7221 cm^3
• 极化性: 38.575436 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4