(1S,5R)-6-methyl-3-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 375026
• 分子式: C17H18F4N2O3
• 平均质量: 374.3300328
• 单一同位素质量: 374.12535533
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H18F4N2O3/c1-22-11-7-6-10(14(22)24)8-23(9-11)15(25)12-4-2-3-5-13(12)26-17(20,21)16(18)19/h2-5,10-11,16H,6-9H2,1H3/t10-,11+/m0/s1
• InChIKey: MDGFFQHILREEIG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.185711
• LogD (pH = 7.4): 2.1857111
• Log P: 2.1857111
• 摩尔折射率: 84.0632 cm^3
• 极化性: 31.282541 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: 1.69
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4