(1S,5R)-3-(2,6-difluoro-4-methoxybenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 439862
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H18F2N2O3/c1-19-10-4-3-9(15(19)21)7-20(8-10)16(22)14-12(17)5-11(23-2)6-13(14)18/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10+/m0/s1
• InChIKey: QQDBBHYFMFTWMM-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,6-difluoro-4-methoxybenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,6-difluoro-4-methoxybenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,6-difluoro-4-methoxybenzoyl)-6-methyl-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): 1.1566405
• LogD (pH = 7.4): 1.1566406
• Log P: 1.1566406
• 摩尔折射率: 79.3705 cm^3
• 极化性: 29.688923 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2