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

• ChemBase编号: 817084
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)COc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H21FN4O3/c21-15-2-5-17(6-3-15)28-13-19(26)25-11-14-1-4-16(25)12-24(10-14)20(27)18-9-22-7-8-23-18/h2-3,5-9,14,16H,1,4,10-13H2/t14-,16+/m0/s1
• InChIKey: GGGSQSAYZQJRSV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-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-fluorophenoxy)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-fluorophenoxy)acetyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52544904
• LogD (pH = 7.4): 0.5254493
• Log P: 0.5254493
• 摩尔折射率: 98.5652 cm^3
• 极化性: 37.7227 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4