(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 574774
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(F)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-12-17(13(2)27-22-12)11-24-15-8-7-14(19(24)25)9-23(10-15)20(26)16-5-3-4-6-18(16)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KUJLAXMHVZKXQJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5915172
• LogD (pH = 7.4): 1.5915594
• Log P: 1.5915599
• 摩尔折射率: 98.4867 cm^3
• 极化性: 36.496056 Å^3
• 极化表面积: 66.65 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: 0.26
• LOG S: -3.44
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3