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

• ChemBase编号: 522088
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1
• InChI: InChI=1S/C20H25FN2O3/c21-16-5-8-18(9-6-16)26-13-19(24)23-11-14-4-7-17(23)12-22(10-14)20(25)15-2-1-3-15/h5-6,8-9,14-15,17H,1-4,7,10-13H2/t14-,17+/m0/s1
• InChIKey: ROQCGPQJZFYANW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-fluorophenoxy)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-fluorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.945133
• LogD (pH = 7.4): 1.9451343
• Log P: 1.9451343
• 摩尔折射率: 94.5807 cm^3
• 极化性: 36.722824 Å^3
• 极化表面积: 49.85 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: 2.23
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4