(1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 750937
• 分子式: C18H20N2OS2
• 平均质量: 344.4942
• 单一同位素质量: 344.10170527
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1sc(cc1)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H20N2OS2/c1-12-7-8-14(23-12)11-19-10-13-9-16(19)18(21)20(13)15-5-3-4-6-17(15)22-2/h3-8,13,16H,9-11H2,1-2H3/t13-,16-/m0/s1
• InChIKey: NLQQSJXDRDLTCV-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.369946
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9163454
• LogD (pH = 7.4): 3.8252249
• Log P: 3.8665864
• 摩尔折射率: 97.1265 cm^3
• 极化性: 37.532963 Å^3
• 极化表面积: 23.55 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: 3.82
• LOG S: -2.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3