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

• ChemBase编号: 530628
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N4OS/c1-23-16-8-4-3-7-15(16)22-20(23)13-24-12-14-11-18(24)21(26)25(14)17-9-5-6-10-19(17)27-2/h3-10,14,18H,11-13H2,1-2H3/t14-,18-/m0/s1
• InChIKey: CCACCJTVKTYHJO-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.367634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7141724
• LogD (pH = 7.4): 2.8882148
• Log P: 2.890945
• 摩尔折射率: 108.3145 cm^3
• 极化性: 43.21853 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3