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

• ChemBase编号: 757266
• 分子式: C20H19F3N2OS
• 平均质量: 392.4378696
• 单一同位素质量: 392.1170189
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc(C(F)(F)F)ccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2OS/c1-27-18-8-3-2-7-16(18)25-15-10-17(19(25)26)24(12-15)11-13-5-4-6-14(9-13)20(21,22)23/h2-9,15,17H,10-12H2,1H3/t15-,17-/m0/s1
• InChIKey: MXJMWTKBQXLCES-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[3-(trifluoromethyl)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[3-(trifluoromethyl)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-[2-(methylthio)phenyl]-5-[3-(trifluoromethyl)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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9803796
• LogD (pH = 7.4): 4.1824
• Log P: 4.185693
• 摩尔折射率: 101.154 cm^3
• 极化性: 38.10467 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3