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

• ChemBase编号: 318358
• 分子式: C20H20N4OS2
• 平均质量: 396.529
• 单一同位素质量: 396.10785328
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4nccs4)ccc3)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H20N4OS2/c1-26-18-7-3-2-6-16(18)24-15-11-17(19(24)25)22(13-15)12-14-5-4-9-23(14)20-21-8-10-27-20/h2-10,15,17H,11-13H2,1H3/t15-,17-/m0/s1
• InChIKey: GZDBPSODVPIBKG-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.198425
• LogD (pH = 7.4): 3.5261228
• Log P: 3.5324068
• 摩尔折射率: 119.4919 cm^3
• 极化性: 42.210934 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4