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

• ChemBase编号: 619768
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H21FN4O2/c21-16-4-1-14(2-5-16)9-19(26)25-12-15-3-6-17(25)13-24(11-15)20(27)18-10-22-7-8-23-18/h1-2,4-5,7-8,10,15,17H,3,6,9,11-13H2/t15-,17+/m0/s1
• InChIKey: GICAIECFKQFRKD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-fluorophenyl)acetyl]-3-(2-pyrazinylcarbonyl)-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): 0.8428852
• LogD (pH = 7.4): 0.84288555
• Log P: 0.84288555
• 摩尔折射率: 97.325 cm^3
• 极化性: 37.003895 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3