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

• ChemBase编号: 585671
• 分子式: C20H17F3N2O2S
• 平均质量: 406.4213896
• 单一同位素质量: 406.09628345
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H17F3N2O2S/c1-28-17-9-5-4-8-15(17)25-12-10-16(19(25)27)24(11-12)18(26)13-6-2-3-7-14(13)20(21,22)23/h2-9,12,16H,10-11H2,1H3/t12-,16-/m0/s1
• InChIKey: ANVVENQCADQMIZ-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133223
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5422883
• LogD (pH = 7.4): 3.5422883
• Log P: 3.5422883
• 摩尔折射率: 101.4831 cm^3
• 极化性: 37.672108 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2