(1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 694110
• 分子式: C20H19F3N2O2S
• 平均质量: 408.4372696
• 单一同位素质量: 408.11193352
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(OC(F)(F)F)cc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2S/c1-28-18-5-3-2-4-16(18)25-14-10-17(19(25)26)24(12-14)11-13-6-8-15(9-7-13)27-20(21,22)23/h2-9,14,17H,10-12H2,1H3/t14-,17-/m0/s1
• InChIKey: AVLMBCNXUQGMAC-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[4-(trifluoromethoxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-[2-(methylthio)phenyl]-5-[4-(trifluoromethoxy)benzyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.370813
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.229834
• LogD (pH = 7.4): 4.7269263
• Log P: 4.738956
• 摩尔折射率: 98.2506 cm^3
• 极化性: 38.846786 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4